[1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid

C13H18N4O4 — CID 22021192

IUPAC[1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid
SMILESCc1cc(N2CCC(NC(=O)O)CC2)cc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-8-6-10(7-11(14)12(8)17(20)21)16-4-2-9(3-5-16)15-13(18)19/h6-7,9,15H,2-5,14H2,1H3,(H,18,19)
InChIKeyZKBFFMFQUYCEBF-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.72
Rot. Bonds3

About [1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid

[1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid (PubChem CID 22021192) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is [1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid
PubChem CID22021192
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name[1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid
SMILESCc1cc(N2CCC(NC(=O)O)CC2)cc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-8-6-10(7-11(14)12(8)17(20)21)16-4-2-9(3-5-16)15-13(18)19/h6-7,9,15H,2-5,14H2,1H3,(H,18,19)
InChIKeyZKBFFMFQUYCEBF-UHFFFAOYSA-N
XLogP1.72
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]benzamide
CID 47053984
4-methyl-3,5-dinitro-N-(1-phenylpiperidin-4-yl)benzamide
CID 86830350
4-[1-(3,5-dimethyl-4-nitrophenyl)piperidin-4-yl]morpholine
CID 144594517
[1-(2,7-dimethyl-5-nitroindazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 139413919
[1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid
CID 66892145
1-(3-amino-5-methyl-4-nitrophenyl)ethanone
CID 171023644
[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 118296358
[1-(4-amino-1-methylpyrazol-5-yl)pyrrolidin-3-yl]carbamic acid
CID 67456245
3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-morpholin-4-yl-2-nitrobenzamide
CID 150139921
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562
2-fluoro-4-nitro-N-(1-phenylpiperidin-4-yl)benzamide
CID 86830352
[1-(3-amino-6-chloropyridazin-4-yl)piperidin-4-yl]carbamic acid
CID 166708160

Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid?
The IUPAC name of [1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid (CID 22021192) is [1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid is Cc1cc(N2CCC(NC(=O)O)CC2)cc(N)c1[N+](=O)[O-].
What is the InChIKey of [1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid?
The InChIKey is ZKBFFMFQUYCEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8-6-10(7-11(14)12(8)17(20)21)16-4-2-9(3-5-16)15-13(18)19/h6-7,9,15H,2-5,14H2,1H3,(H,18,19).
What are the key properties of [1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid?
[1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid has a molecular weight of 294.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 22021192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).