[4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone

C17H24N4O3 — CID 67655486

IUPAC[4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESNC1CCC(Nc2cccc([N+](=O)[O-])c2)(C(=O)N2CCCC2)CC1
InChIInChI=1S/C17H24N4O3/c18-13-6-8-17(9-7-13,16(22)20-10-1-2-11-20)19-14-4-3-5-15(12-14)21(23)24/h3-5,12-13,19H,1-2,6-11,18H2
InChIKeySPQNHHBSUMWFKU-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.27
Rot. Bonds4

About [4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone

[4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 67655486) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone
PubChem CID67655486
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESNC1CCC(Nc2cccc([N+](=O)[O-])c2)(C(=O)N2CCCC2)CC1
InChIInChI=1S/C17H24N4O3/c18-13-6-8-17(9-7-13,16(22)20-10-1-2-11-20)19-14-4-3-5-15(12-14)21(23)24/h3-5,12-13,19H,1-2,6-11,18H2
InChIKeySPQNHHBSUMWFKU-UHFFFAOYSA-N
XLogP2.27
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.27
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

4-amino-1-(3-nitroanilino)cyclohexane-1-carboxylic acid
CID 67655150
2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 112683085
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
(2R)-1-[(3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 29286120
ethyl 1-[2-(3-nitroanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108513289
2-(2-ethylpiperidin-1-yl)-N-(3-nitrophenyl)acetamide
CID 171704776
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
1-(aminomethyl)-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 81485238
1-[(3-nitrophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 43341699
(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 96557418

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone (CID 67655486) is [4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone is NC1CCC(Nc2cccc([N+](=O)[O-])c2)(C(=O)N2CCCC2)CC1.
What is the InChIKey of [4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone?
The InChIKey is SPQNHHBSUMWFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c18-13-6-8-17(9-7-13,16(22)20-10-1-2-11-20)19-14-4-3-5-15(12-14)21(23)24/h3-5,12-13,19H,1-2,6-11,18H2.
What are the key properties of [4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone?
[4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 332.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(3-nitroanilino)cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 67655486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).