N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine

C12H21N5O2 — CID 18095502

IUPACN-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(Nc2c([N+](=O)[O-])ncn2C)CC1
InChIInChI=1S/C12H21N5O2/c1-9(2)16-6-4-10(5-7-16)14-12-11(17(18)19)13-8-15(12)3/h8-10,14H,4-7H2,1-3H3
InChIKeyRHSZWKZJUKJWLW-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.61
Rot. Bonds4

About N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine

N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine (PubChem CID 18095502) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound NameN-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine
PubChem CID18095502
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC NameN-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(Nc2c([N+](=O)[O-])ncn2C)CC1
InChIInChI=1S/C12H21N5O2/c1-9(2)16-6-4-10(5-7-16)14-12-11(17(18)19)13-8-15(12)3/h8-10,14H,4-7H2,1-3H3
InChIKeyRHSZWKZJUKJWLW-UHFFFAOYSA-N
XLogP1.61
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine?
The IUPAC name of N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine (CID 18095502) is N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine is CC(C)N1CCC(Nc2c([N+](=O)[O-])ncn2C)CC1.
What is the InChIKey of N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine?
The InChIKey is RHSZWKZJUKJWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-9(2)16-6-4-10(5-7-16)14-12-11(17(18)19)13-8-15(12)3/h8-10,14H,4-7H2,1-3H3.
What are the key properties of N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine?
N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine has a molecular weight of 267.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 18095502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).