N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide

C21H23N3O4 — CID 60535612

IUPACN-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O4/c1-14-11-17(9-10-19(14)24(27)28)20(25)22-13-15-5-4-8-18(12-15)23-21(26)16-6-2-3-7-16/h4-5,8-12,16H,2-3,6-7,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyQPUOFEIJIBZVMA-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.96
Rot. Bonds6

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

N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide (PubChem CID 60535612) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide
PubChem CID60535612
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O4/c1-14-11-17(9-10-19(14)24(27)28)20(25)22-13-15-5-4-8-18(12-15)23-21(26)16-6-2-3-7-16/h4-5,8-12,16H,2-3,6-7,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyQPUOFEIJIBZVMA-UHFFFAOYSA-N
XLogP3.96
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(cyclopentanecarbonylamino)phenyl]methyl]-4-nitrobenzamide
CID 47063709
4-acetamido-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzamide
CID 60535462
N-[(3-acetamidophenyl)methyl]-3-(cyclohexanecarbonylamino)benzamide
CID 39575427
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide
CID 51117624
4-amino-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]benzamide
CID 119741595
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methylsulfonylbenzamide
CID 55894164
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-4-methyl-3-pyrrol-1-ylbenzamide
CID 24597417
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-6-methylpyridine-3-carboxamide
CID 30342481
N-[3-[[[3-(cyclohexanecarbonylamino)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862384
3-(cyclohexanecarbonylamino)-N-[(3-methoxyphenyl)methyl]benzamide
CID 39906130
3-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]benzene-1,3-dicarboxamide
CID 46569381
4-(cyclopropanecarbonylamino)-N-[(3-methylphenyl)methyl]benzamide
CID 33279074

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide (CID 60535612) is N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCc2cccc(NC(=O)C3CCCC3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide?
The InChIKey is QPUOFEIJIBZVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-11-17(9-10-19(14)24(27)28)20(25)22-13-15-5-4-8-18(12-15)23-21(26)16-6-2-3-7-16/h4-5,8-12,16H,2-3,6-7,13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide?
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide has a molecular weight of 381.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 60535612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).