2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide

C17H22Cl2N2O — CID 51213391

IUPAC2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
SMILESCC1(C(=O)NCc2ccc(CN3CCCC3)cc2)CC1(Cl)Cl
InChIInChI=1S/C17H22Cl2N2O/c1-16(12-17(16,18)19)15(22)20-10-13-4-6-14(7-5-13)11-21-8-2-3-9-21/h4-7H,2-3,8-12H2,1H3,(H,20,22)
InChIKeyGXQYVPQVWOOPAN-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.48
Rot. Bonds5

About 2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide

2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 51213391) has the molecular formula C17H22Cl2N2O and a molecular weight of 341.28 g/mol. Its IUPAC name is 2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
PubChem CID51213391
Molecular FormulaC17H22Cl2N2O
Molecular Weight341.28 g/mol
Exact Mass340.11
IUPAC Name2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
SMILESCC1(C(=O)NCc2ccc(CN3CCCC3)cc2)CC1(Cl)Cl
InChIInChI=1S/C17H22Cl2N2O/c1-16(12-17(16,18)19)15(22)20-10-13-4-6-14(7-5-13)11-21-8-2-3-9-21/h4-7H,2-3,8-12H2,1H3,(H,20,22)
InChIKeyGXQYVPQVWOOPAN-UHFFFAOYSA-N
XLogP3.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2,2-dichloro-1-methyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 51868895
1-amino-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119835798
trans-(1R,2R)-2-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31592161
1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119867290
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
2-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 18119455
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
4-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119836245
(1R)-N-(1-benzylpiperidin-4-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 2712549
3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide
CID 119867293
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]hydroxylamine
CID 82610599
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide (CID 51213391) is 2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide is CC1(C(=O)NCc2ccc(CN3CCCC3)cc2)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is GXQYVPQVWOOPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O/c1-16(12-17(16,18)19)15(22)20-10-13-4-6-14(7-5-13)11-21-8-2-3-9-21/h4-7H,2-3,8-12H2,1H3,(H,20,22).
What are the key properties of 2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide?
2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 341.28 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 51213391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).