4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide

C19H22N4O4 — CID 48505013

IUPAC4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide
SMILESCC(C)CC(=O)Nc1cccc(CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H22N4O4/c1-12(2)8-18(24)22-15-5-3-4-13(9-15)11-21-19(25)14-6-7-16(20)17(10-14)23(26)27/h3-7,9-10,12H,8,11,20H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyQYTIOKFGJDUYRH-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.09
Rot. Bonds7

About 4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide

4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide (PubChem CID 48505013) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide
PubChem CID48505013
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide
SMILESCC(C)CC(=O)Nc1cccc(CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H22N4O4/c1-12(2)8-18(24)22-15-5-3-4-13(9-15)11-21-19(25)14-6-7-16(20)17(10-14)23(26)27/h3-7,9-10,12H,8,11,20H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyQYTIOKFGJDUYRH-UHFFFAOYSA-N
XLogP3.09
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 55849464
N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide
CID 60515221
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]-3-methylbutanamide
CID 119745433
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119745470
N-[3-[(3-aminopropanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119301478
N-[3-(ethylaminomethyl)phenyl]-3-methylbutanamide
CID 43601133
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694578
4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
4-amino-N-[3-(methanesulfonamido)phenyl]-3-nitrobenzamide
CID 38323018
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide (CID 48505013) is 4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide is CC(C)CC(=O)Nc1cccc(CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is QYTIOKFGJDUYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-12(2)8-18(24)22-15-5-3-4-13(9-15)11-21-19(25)14-6-7-16(20)17(10-14)23(26)27/h3-7,9-10,12H,8,11,20H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide?
4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 370.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 48505013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).