N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide

C12H19N3O — CID 157232758

IUPACN-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide
SMILESNCC1CCCCC1NC(=O)C1=CN=CC1
InChIInChI=1S/C12H19N3O/c13-7-9-3-1-2-4-11(9)15-12(16)10-5-6-14-8-10/h6,8-9,11H,1-5,7,13H2,(H,15,16)
InChIKeyPKKZWEVQXYOGIC-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.98
Rot. Bonds3

About N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide

N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide (PubChem CID 157232758) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide
PubChem CID157232758
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide
SMILESNCC1CCCCC1NC(=O)C1=CN=CC1
InChIInChI=1S/C12H19N3O/c13-7-9-3-1-2-4-11(9)15-12(16)10-5-6-14-8-10/h6,8-9,11H,1-5,7,13H2,(H,15,16)
InChIKeyPKKZWEVQXYOGIC-UHFFFAOYSA-N
XLogP0.98
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide (CID 157232758) is N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide is NCC1CCCCC1NC(=O)C1=CN=CC1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide?
The InChIKey is PKKZWEVQXYOGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c13-7-9-3-1-2-4-11(9)15-12(16)10-5-6-14-8-10/h6,8-9,11H,1-5,7,13H2,(H,15,16).
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide?
N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide has a molecular weight of 221.30 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-3H-pyrrole-4-carboxamide is sourced from PubChem (CID 157232758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).