2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide

C20H29ClN2O — CID 20556414

IUPAC2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide
SMILESCC1CCCC(N(C(=O)C2CC2Cl)c2ccccc2)C(N(C)C)C1
InChIInChI=1S/C20H29ClN2O/c1-14-8-7-11-18(19(12-14)22(2)3)23(15-9-5-4-6-10-15)20(24)16-13-17(16)21/h4-6,9-10,14,16-19H,7-8,11-13H2,1-3H3
InChIKeyJNIKXCKEUPEHCG-UHFFFAOYSA-N
MW348.92 g/mol
LogP4.16
Rot. Bonds4

About 2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide

2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide (PubChem CID 20556414) has the molecular formula C20H29ClN2O and a molecular weight of 348.92 g/mol. Its IUPAC name is 2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide
PubChem CID20556414
Molecular FormulaC20H29ClN2O
Molecular Weight348.92 g/mol
Exact Mass348.20
IUPAC Name2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide
SMILESCC1CCCC(N(C(=O)C2CC2Cl)c2ccccc2)C(N(C)C)C1
InChIInChI=1S/C20H29ClN2O/c1-14-8-7-11-18(19(12-14)22(2)3)23(15-9-5-4-6-10-15)20(24)16-13-17(16)21/h4-6,9-10,14,16-19H,7-8,11-13H2,1-3H3
InChIKeyJNIKXCKEUPEHCG-UHFFFAOYSA-N
XLogP4.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide?
The IUPAC name of 2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide (CID 20556414) is 2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide is CC1CCCC(N(C(=O)C2CC2Cl)c2ccccc2)C(N(C)C)C1.
What is the InChIKey of 2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide?
The InChIKey is JNIKXCKEUPEHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O/c1-14-8-7-11-18(19(12-14)22(2)3)23(15-9-5-4-6-10-15)20(24)16-13-17(16)21/h4-6,9-10,14,16-19H,7-8,11-13H2,1-3H3.
What are the key properties of 2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide?
2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide has a molecular weight of 348.92 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 20556414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).