2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide

C15H21N3O4 — CID 133447679

IUPAC2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCC1(O)CCCCC1
InChIInChI=1S/C15H21N3O4/c1-16-14(19)12-9-11(18(21)22)5-6-13(12)17-10-15(20)7-3-2-4-8-15/h5-6,9,17,20H,2-4,7-8,10H2,1H3,(H,16,19)
InChIKeyKKERLZXEKMIQHW-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.06
Rot. Bonds5

About 2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide

2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide (PubChem CID 133447679) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
PubChem CID133447679
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCC1(O)CCCCC1
InChIInChI=1S/C15H21N3O4/c1-16-14(19)12-9-11(18(21)22)5-6-13(12)17-10-15(20)7-3-2-4-8-15/h5-6,9,17,20H,2-4,7-8,10H2,1H3,(H,16,19)
InChIKeyKKERLZXEKMIQHW-UHFFFAOYSA-N
XLogP2.06
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.06
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

1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
1-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 66095755
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
2-(methylamino)-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63822125
2-(methylamino)-N-(1-methylcyclohexyl)-5-nitrobenzamide
CID 62173702
4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
CID 122058634
N-[(1-ethylcyclobutyl)methyl]-2-(methylamino)-5-nitrobenzamide
CID 103741365
4-amino-3-[(1-hydroxycyclohexyl)methylamino]-N-methylbenzamide
CID 65102655
2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide
CID 86839628
1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66095960
2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid
CID 80738165
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide (CID 133447679) is 2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1NCC1(O)CCCCC1.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide?
The InChIKey is KKERLZXEKMIQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-16-14(19)12-9-11(18(21)22)5-6-13(12)17-10-15(20)7-3-2-4-8-15/h5-6,9,17,20H,2-4,7-8,10H2,1H3,(H,16,19).
What are the key properties of 2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide?
2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide has a molecular weight of 307.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 133447679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).