N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide

C20H22ClN3O4 — CID 50881695

IUPACN-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(NC3CCCCC3)c([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C20H22ClN3O4/c1-28-15-9-5-6-13(10-15)20(25)23-17-12-18(19(24(26)27)11-16(17)21)22-14-7-3-2-4-8-14/h5-6,9-12,14,22H,2-4,7-8H2,1H3,(H,23,25)
InChIKeyFKFSCRCSVBVYQC-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.25
Rot. Bonds6

About N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide

N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide (PubChem CID 50881695) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide
PubChem CID50881695
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC NameN-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(NC3CCCCC3)c([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C20H22ClN3O4/c1-28-15-9-5-6-13(10-15)20(25)23-17-12-18(19(24(26)27)11-16(17)21)22-14-7-3-2-4-8-14/h5-6,9-12,14,22H,2-4,7-8H2,1H3,(H,23,25)
InChIKeyFKFSCRCSVBVYQC-UHFFFAOYSA-N
XLogP5.25
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.25
H-Bond Donors ≤ 52
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

3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide
CID 50881478
N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)-3-methoxybenzamide
CID 50881808
N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide
CID 95733373
N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide
CID 50881799
N-[4-amino-2-chloro-5-(cyclohexylamino)phenyl]-4-methoxybenzamide
CID 50881773
N-[6-(cycloheptylamino)-3-pyridinyl]-3-methoxybenzamide
CID 113014907
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-(cyclopropylamino)-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 55335047
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
N-[2,4-dichloro-5-(2-methoxyethoxy)phenyl]-3-methoxybenzamide
CID 3423334
N-(2-chloro-4-iodophenyl)-3-methoxybenzamide
CID 1371600

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide?
The IUPAC name of N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide (CID 50881695) is N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(NC3CCCCC3)c([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide?
The InChIKey is FKFSCRCSVBVYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-28-15-9-5-6-13(10-15)20(25)23-17-12-18(19(24(26)27)11-16(17)21)22-14-7-3-2-4-8-14/h5-6,9-12,14,22H,2-4,7-8H2,1H3,(H,23,25).
What are the key properties of N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide?
N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide has a molecular weight of 403.87 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide is sourced from PubChem (CID 50881695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).