2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C24H29ClN2O3 — CID 112811183

IUPAC2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CNC(c2ccc(Cl)cc2)C2CC2)cc1OC
InChIInChI=1S/C24H29ClN2O3/c1-29-21-12-9-18(14-22(21)30-2)20-4-3-13-27(20)23(28)15-26-24(16-5-6-16)17-7-10-19(25)11-8-17/h7-12,14,16,20,24,26H,3-6,13,15H2,1-2H3
InChIKeyNIFBMGUBYXUNEF-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.76
Rot. Bonds8

About 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 112811183) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID112811183
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CNC(c2ccc(Cl)cc2)C2CC2)cc1OC
InChIInChI=1S/C24H29ClN2O3/c1-29-21-12-9-18(14-22(21)30-2)20-4-3-13-27(20)23(28)15-26-24(16-5-6-16)17-7-10-19(25)11-8-17/h7-12,14,16,20,24,26H,3-6,13,15H2,1-2H3
InChIKeyNIFBMGUBYXUNEF-UHFFFAOYSA-N
XLogP4.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841057
[(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea
CID 32905990
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8636358
2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78846443
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841084
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46420243

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 112811183) is 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)CNC(c2ccc(Cl)cc2)C2CC2)cc1OC.
What is the InChIKey of 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is NIFBMGUBYXUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-29-21-12-9-18(14-22(21)30-2)20-4-3-13-27(20)23(28)15-26-24(16-5-6-16)17-7-10-19(25)11-8-17/h7-12,14,16,20,24,26H,3-6,13,15H2,1-2H3.
What are the key properties of 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 428.96 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 112811183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).