3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide

C17H25N3O4 — CID 133437830

IUPAC3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCCC(Nc2cc(CO)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H25N3O4/c1-11(2)18-17(22)13-4-3-5-14(9-13)19-15-8-12(10-21)6-7-16(15)20(23)24/h6-8,11,13-14,19,21H,3-5,9-10H2,1-2H3,(H,18,22)
InChIKeyLZUDPRZAADATPS-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.58
Rot. Bonds6

About 3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide

3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 133437830) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID133437830
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCCC(Nc2cc(CO)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H25N3O4/c1-11(2)18-17(22)13-4-3-5-14(9-13)19-15-8-12(10-21)6-7-16(15)20(23)24/h6-8,11,13-14,19,21H,3-5,9-10H2,1-2H3,(H,18,22)
InChIKeyLZUDPRZAADATPS-UHFFFAOYSA-N
XLogP2.58
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.58
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

3-[(4-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133339717
[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol
CID 133438835
1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione
CID 133438610
4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728733
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide
CID 133458221
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
CID 133438137
[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol
CID 133437592
2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
CID 43319790
[3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol
CID 133438636

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 133437830) is 3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCCC(Nc2cc(CO)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is LZUDPRZAADATPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11(2)18-17(22)13-4-3-5-14(9-13)19-15-8-12(10-21)6-7-16(15)20(23)24/h6-8,11,13-14,19,21H,3-5,9-10H2,1-2H3,(H,18,22).
What are the key properties of 3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide?
3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 133437830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).