1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide

C17H23ClN2O — CID 169209435

IUPAC1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1CNCC[C@@H]1NC(=O)C1(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H23ClN2O/c1-12-11-19-8-5-15(12)20-16(21)17(6-7-17)10-13-3-2-4-14(18)9-13/h2-4,9,12,15,19H,5-8,10-11H2,1H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyUAXCUWULJAVSKD-WFASDCNBSA-N
MW306.84 g/mol
LogP2.78
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide

1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 169209435) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide
PubChem CID169209435
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1CNCC[C@@H]1NC(=O)C1(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H23ClN2O/c1-12-11-19-8-5-15(12)20-16(21)17(6-7-17)10-13-3-2-4-14(18)9-13/h2-4,9,12,15,19H,5-8,10-11H2,1H3,(H,20,21)/t12-,15-/m0/s1
InChIKeyUAXCUWULJAVSKD-WFASDCNBSA-N
XLogP2.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide (CID 169209435) is 1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide is C[C@H]1CNCC[C@@H]1NC(=O)C1(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is UAXCUWULJAVSKD-WFASDCNBSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-12-11-19-8-5-15(12)20-16(21)17(6-7-17)10-13-3-2-4-14(18)9-13/h2-4,9,12,15,19H,5-8,10-11H2,1H3,(H,20,21)/t12-,15-/m0/s1.
What are the key properties of 1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide?
1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 306.84 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-N-[(3S,4S)-3-methylpiperidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 169209435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).