(1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide

C14H21N3O2 — CID 95230512

IUPAC(1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCn1ccnc1CN(CCO)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C14H21N3O2/c1-16-8-7-15-13(16)11-17(9-10-18)14(19)12-5-3-2-4-6-12/h2-3,7-8,12,18H,4-6,9-11H2,1H3/t12-/m1/s1
InChIKeyQJQIQCJXDQQVFH-GFCCVEGCSA-N
MW263.34 g/mol
LogP1.10
Rot. Bonds5

About (1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide

(1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 95230512) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID95230512
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESCn1ccnc1CN(CCO)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C14H21N3O2/c1-16-8-7-15-13(16)11-17(9-10-18)14(19)12-5-3-2-4-6-12/h2-3,7-8,12,18H,4-6,9-11H2,1H3/t12-/m1/s1
InChIKeyQJQIQCJXDQQVFH-GFCCVEGCSA-N
XLogP1.10
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide (CID 95230512) is (1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide is Cn1ccnc1CN(CCO)C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is QJQIQCJXDQQVFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16-8-7-15-13(16)11-17(9-10-18)14(19)12-5-3-2-4-6-12/h2-3,7-8,12,18H,4-6,9-11H2,1H3/t12-/m1/s1.
What are the key properties of (1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 263.34 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 95230512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).