N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide

C19H22N4O4 — CID 60515221

IUPACN-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2ccc(NC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H22N4O4/c1-3-5-18(24)22-15-7-4-6-13(10-15)12-21-19(25)14-8-9-16(20-2)17(11-14)23(26)27/h4,6-11,20H,3,5,12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyGMXZGBKOWTXAON-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.31
Rot. Bonds8

About N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide

N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 60515221) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide
PubChem CID60515221
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC NameN-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2ccc(NC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H22N4O4/c1-3-5-18(24)22-15-7-4-6-13(10-15)12-21-19(25)14-8-9-16(20-2)17(11-14)23(26)27/h4,6-11,20H,3,5,12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyGMXZGBKOWTXAON-UHFFFAOYSA-N
XLogP3.31
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 9082110
4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 55849464
4-amino-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 48505013
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide
CID 55957153
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
2-benzoyl-N-[[3-(butanoylamino)phenyl]methyl]benzamide
CID 60515223
N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 60514903
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide
CID 9323987
4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
CID 47059181
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 60535612

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide (CID 60515221) is N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide is CCCC(=O)Nc1cccc(CNC(=O)c2ccc(NC)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is GMXZGBKOWTXAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-3-5-18(24)22-15-7-4-6-13(10-15)12-21-19(25)14-8-9-16(20-2)17(11-14)23(26)27/h4,6-11,20H,3,5,12H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide?
N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 370.41 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 60515221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).