N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide

C29H27N3O5 — CID 166938873

IUPACN-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide
SMILESCOc1ccc(N(C(O)c2ccccc2)C(C(=O)NCc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C29H27N3O5/c1-37-26-17-15-24(16-18-26)31(29(34)22-11-6-3-7-12-22)27(23-13-8-14-25(19-23)32(35)36)28(33)30-20-21-9-4-2-5-10-21/h2-19,27,29,34H,20H2,1H3,(H,30,33)
InChIKeyLXFVNPADLCMUGQ-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.16
Rot. Bonds10

About N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide

N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide (PubChem CID 166938873) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide
PubChem CID166938873
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC NameN-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide
SMILESCOc1ccc(N(C(O)c2ccccc2)C(C(=O)NCc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C29H27N3O5/c1-37-26-17-15-24(16-18-26)31(29(34)22-11-6-3-7-12-22)27(23-13-8-14-25(19-23)32(35)36)28(33)30-20-21-9-4-2-5-10-21/h2-19,27,29,34H,20H2,1H3,(H,30,33)
InChIKeyLXFVNPADLCMUGQ-UHFFFAOYSA-N
XLogP5.16
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxybenzoyl)-methylamino]-2-(3-nitrophenyl)acetic acid
CID 50901821
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 18075875
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
benzaldehyde;1-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-1-(3-nitrophenyl)-4-phenylbutan-2-one;4-methylaniline;3-nitrobenzaldehyde;N-phenylmethanimine
CID 163492555
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
(2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide
CID 102091035
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 894490
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide?
The IUPAC name of N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide (CID 166938873) is N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide.
What is the SMILES notation for N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide?
The canonical SMILES for N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide is COc1ccc(N(C(O)c2ccccc2)C(C(=O)NCc2ccccc2)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide?
The InChIKey is LXFVNPADLCMUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-37-26-17-15-24(16-18-26)31(29(34)22-11-6-3-7-12-22)27(23-13-8-14-25(19-23)32(35)36)28(33)30-20-21-9-4-2-5-10-21/h2-19,27,29,34H,20H2,1H3,(H,30,33).
What are the key properties of N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide?
N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide has a molecular weight of 497.55 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(N-[hydroxy(phenyl)methyl]-4-methoxyanilino)-2-(3-nitrophenyl)acetamide is sourced from PubChem (CID 166938873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).