N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene

C34H45F2N3O2 — CID 142242233

IUPACN-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene
SMILESC/C(F)=C\C(C)F.C=CC.CCc1cccc(CNCC(ON)C(C)NC(=O)c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C26H31N3O2.C5H8F2.C3H6/c1-3-20-9-7-10-21(15-20)17-28-18-25(31-27)19(2)29-26(30)24-14-8-13-23(16-24)22-11-5-4-6-12-22;1-4(6)3-5(2)7;1-3-2/h4-16,19,25,28H,3,17-18,27H2,1-2H3,(H,29,30);3-4H,1-2H3;3H,1H2,2H3/b;5-3+;
InChIKeyYVCXAWLYPDRRQE-PTDWBMLLSA-N
MW565.75 g/mol
LogP7.49
Rot. Bonds11

About N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene

N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene (PubChem CID 142242233) has the molecular formula C34H45F2N3O2 and a molecular weight of 565.75 g/mol. Its IUPAC name is N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene.

Molecular Properties

Compound NameN-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene
PubChem CID142242233
Molecular FormulaC34H45F2N3O2
Molecular Weight565.75 g/mol
Exact Mass565.35
IUPAC NameN-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene
SMILESC/C(F)=C\C(C)F.C=CC.CCc1cccc(CNCC(ON)C(C)NC(=O)c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C26H31N3O2.C5H8F2.C3H6/c1-3-20-9-7-10-21(15-20)17-28-18-25(31-27)19(2)29-26(30)24-14-8-13-23(16-24)22-11-5-4-6-12-22;1-4(6)3-5(2)7;1-3-2/h4-16,19,25,28H,3,17-18,27H2,1-2H3,(H,29,30);3-4H,1-2H3;3H,1H2,2H3/b;5-3+;
InChIKeyYVCXAWLYPDRRQE-PTDWBMLLSA-N
XLogP7.49
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide
CID 142242234
N-[(2R)-3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-3-phenylbenzamide
CID 70881613
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627
N-[3-[(3-ethylphenyl)methylamino]propyl]benzamide
CID 142242535
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
CID 69321822
ethane;3-(formamidomethyl)-N-propan-2-ylbenzamide
CID 143975771
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-phenylpyridine-3-carboxamide
CID 70881611
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-phenylmethoxybenzamide
CID 68609672
3-[4-(hydroxymethyl)phenyl]-N-propan-2-ylbenzamide
CID 39782664
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
CID 69321151
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide
CID 57487532

Frequently Asked Questions

What is the IUPAC name of N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene?
The IUPAC name of N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene (CID 142242233) is N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene.
What is the SMILES notation for N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene?
The canonical SMILES for N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene is C/C(F)=C\C(C)F.C=CC.CCc1cccc(CNCC(ON)C(C)NC(=O)c2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene?
The InChIKey is YVCXAWLYPDRRQE-PTDWBMLLSA-N. The full InChI is InChI=1S/C26H31N3O2.C5H8F2.C3H6/c1-3-20-9-7-10-21(15-20)17-28-18-25(31-27)19(2)29-26(30)24-14-8-13-23(16-24)22-11-5-4-6-12-22;1-4(6)3-5(2)7;1-3-2/h4-16,19,25,28H,3,17-18,27H2,1-2H3,(H,29,30);3-4H,1-2H3;3H,1H2,2H3/b;5-3+;.
What are the key properties of N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene?
N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene has a molecular weight of 565.75 g/mol, XLogP of 7.49, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-aminooxy-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-phenylbenzamide;(E)-2,4-difluoropent-2-ene;prop-1-ene is sourced from PubChem (CID 142242233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).