N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide

C25H35N5O2 — CID 111549644

IUPACN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCc1ccc(C(C)C)cc1
InChIInChI=1S/C25H35N5O2/c1-4-27-25(28-15-5-6-19-7-11-21(12-8-19)18(2)3)30-16-20-9-13-22(14-10-20)24(32)29-17-23(26)31/h7-14,18H,4-6,15-17H2,1-3H3,(H2,26,31)(H,29,32)(H2,27,28,30)
InChIKeyZPTTZIODFQBRAS-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.71
Rot. Bonds11

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide (PubChem CID 111549644) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide
PubChem CID111549644
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCc1ccc(C(C)C)cc1
InChIInChI=1S/C25H35N5O2/c1-4-27-25(28-15-5-6-19-7-11-21(12-8-19)18(2)3)30-16-20-9-13-22(14-10-20)24(32)29-17-23(26)31/h7-14,18H,4-6,15-17H2,1-3H3,(H2,26,31)(H,29,32)(H2,27,28,30)
InChIKeyZPTTZIODFQBRAS-UHFFFAOYSA-N
XLogP2.71
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942877
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CID 111204634
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111135458
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111400841
N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111892130
N-(2-amino-2-oxoethyl)-4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111944699
N-ethyl-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942415
N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111946668
N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111680813
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide
CID 110971449
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
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N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 110987686

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide (CID 111549644) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCc1ccc(C(C)C)cc1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide?
The InChIKey is ZPTTZIODFQBRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-4-27-25(28-15-5-6-19-7-11-21(12-8-19)18(2)3)30-16-20-9-13-22(14-10-20)24(32)29-17-23(26)31/h7-14,18H,4-6,15-17H2,1-3H3,(H2,26,31)(H,29,32)(H2,27,28,30).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide has a molecular weight of 437.59 g/mol, XLogP of 2.71, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111549644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).