N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide

C49H50N8O6 — CID 178099779

IUPACN-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide
SMILESCNC(=O)C(NC(=O)C1(c2cccc(-c3ccnc(N)c3)c2)CC1)c1cccc(OC)c1.CNC(=O)C(NC(=O)C1(c2cccc(-c3ccncc3)c2)CC1)c1cccc(ON)c1
InChIInChI=1S/C25H26N4O3.C24H24N4O3/c1-27-23(30)22(18-6-4-8-20(14-18)32-2)29-24(31)25(10-11-25)19-7-3-5-16(13-19)17-9-12-28-21(26)15-17;1-26-22(29)21(18-5-3-7-20(15-18)31-25)28-23(30)24(10-11-24)19-6-2-4-17(14-19)16-8-12-27-13-9-16/h3-9,12-15,22H,10-11H2,1-2H3,(H2,26,28)(H,27,30)(H,29,31);2-9,12-15,21H,10-11,25H2,1H3,(H,26,29)(H,28,30)
InChIKeyCVHPONVOITTXIJ-UHFFFAOYSA-N
MW846.99 g/mol
LogP5.61
Rot. Bonds14

About N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide

N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 178099779) has the molecular formula C49H50N8O6 and a molecular weight of 846.99 g/mol. Its IUPAC name is N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide
PubChem CID178099779
Molecular FormulaC49H50N8O6
Molecular Weight846.99 g/mol
Exact Mass846.39
IUPAC NameN-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide
SMILESCNC(=O)C(NC(=O)C1(c2cccc(-c3ccnc(N)c3)c2)CC1)c1cccc(OC)c1.CNC(=O)C(NC(=O)C1(c2cccc(-c3ccncc3)c2)CC1)c1cccc(ON)c1
InChIInChI=1S/C25H26N4O3.C24H24N4O3/c1-27-23(30)22(18-6-4-8-20(14-18)32-2)29-24(31)25(10-11-25)19-7-3-5-16(13-19)17-9-12-28-21(26)15-17;1-26-22(29)21(18-5-3-7-20(15-18)31-25)28-23(30)24(10-11-24)19-6-2-4-17(14-19)16-8-12-27-13-9-16/h3-9,12-15,22H,10-11H2,1-2H3,(H2,26,28)(H,27,30)(H,29,31);2-9,12-15,21H,10-11,25H2,1H3,(H,26,29)(H,28,30)
InChIKeyCVHPONVOITTXIJ-UHFFFAOYSA-N
XLogP5.61
TPSA212.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.99
LogP ≤ 55.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

1-[3-(2-amino-4-pyridinyl)phenyl]-N-[2-(methylamino)-2-oxo-1-phenylethyl]cyclopropane-1-carboxamide
CID 178099700
N-[2-(methylamino)-2-oxo-1-phenylethyl]-1-(3-phenylphenyl)cyclopropane-1-carboxamide
CID 178099703
(2S)-2-(3-methoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]acetic acid
CID 178099809
1-[3-(4-methoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
CID 83556280
1-(4-ethoxyphenyl)-N-[2-(methylamino)-2-oxo-1-phenylethyl]cyclopropane-1-carboxamide
CID 178099713
N-(6-amino-3-pyridinyl)-1-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 119515549
2-methoxy-N-[1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 74430495
methyl 2-amino-2-(3-pyridin-4-ylphenyl)acetate
CID 138987849
2-[[1-(3-methoxyphenyl)cyclopentanecarbonyl]amino]propanoic acid
CID 119225858
N-(3-chloro-2-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 126811063
2-(3-methoxyphenyl)-2-(methylamino)acetamide
CID 60797274
methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide (CID 178099779) is N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide is CNC(=O)C(NC(=O)C1(c2cccc(-c3ccnc(N)c3)c2)CC1)c1cccc(OC)c1.CNC(=O)C(NC(=O)C1(c2cccc(-c3ccncc3)c2)CC1)c1cccc(ON)c1.
What is the InChIKey of N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide?
The InChIKey is CVHPONVOITTXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3.C24H24N4O3/c1-27-23(30)22(18-6-4-8-20(14-18)32-2)29-24(31)25(10-11-25)19-7-3-5-16(13-19)17-9-12-28-21(26)15-17;1-26-22(29)21(18-5-3-7-20(15-18)31-25)28-23(30)24(10-11-24)19-6-2-4-17(14-19)16-8-12-27-13-9-16/h3-9,12-15,22H,10-11H2,1-2H3,(H2,26,28)(H,27,30)(H,29,31);2-9,12-15,21H,10-11,25H2,1H3,(H,26,29)(H,28,30).
What are the key properties of N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide?
N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 846.99 g/mol, XLogP of 5.61, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminooxyphenyl)-2-(methylamino)-2-oxoethyl]-1-(3-pyridin-4-ylphenyl)cyclopropane-1-carboxamide;1-[3-(2-amino-4-pyridinyl)phenyl]-N-[1-(3-methoxyphenyl)-2-(methylamino)-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 178099779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).