N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide

C13H21N3O — CID 93451491

IUPACN-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cccc1C(=O)N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C13H21N3O/c1-2-16-9-5-8-12(16)13(17)15-11-7-4-3-6-10(11)14/h5,8-11H,2-4,6-7,14H2,1H3,(H,15,17)/t10-,11-/m1/s1
InChIKeyJTMDJUIQBMKSLQ-GHMZBOCLSA-N
MW235.33 g/mol
LogP1.51
Rot. Bonds3

About N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide

N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide (PubChem CID 93451491) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide
PubChem CID93451491
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1cccc1C(=O)N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C13H21N3O/c1-2-16-9-5-8-12(16)13(17)15-11-7-4-3-6-10(11)14/h5,8-11H,2-4,6-7,14H2,1H3,(H,15,17)/t10-,11-/m1/s1
InChIKeyJTMDJUIQBMKSLQ-GHMZBOCLSA-N
XLogP1.51
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide?
The IUPAC name of N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide (CID 93451491) is N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide is CCn1cccc1C(=O)N[C@@H]1CCCC[C@H]1N.
What is the InChIKey of N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide?
The InChIKey is JTMDJUIQBMKSLQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-16-9-5-8-12(16)13(17)15-11-7-4-3-6-10(11)14/h5,8-11H,2-4,6-7,14H2,1H3,(H,15,17)/t10-,11-/m1/s1.
What are the key properties of N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide?
N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide has a molecular weight of 235.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-aminocyclohexyl]-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 93451491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).