3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide

C20H27ClN2O2 — CID 69249359

IUPAC3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1CC(O)(c2ccc(CN3CCCC3)c(Cl)c2)C1)C1CC1
InChIInChI=1S/C20H27ClN2O2/c1-22(17-6-7-17)19(24)15-11-20(25,12-15)16-5-4-14(18(21)10-16)13-23-8-2-3-9-23/h4-5,10,15,17,25H,2-3,6-9,11-13H2,1H3
InChIKeyCKIVDAAWVWVBGK-UHFFFAOYSA-N
MW362.90 g/mol
LogP3.15
Rot. Bonds5

About 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide

3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide (PubChem CID 69249359) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide
PubChem CID69249359
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1CC(O)(c2ccc(CN3CCCC3)c(Cl)c2)C1)C1CC1
InChIInChI=1S/C20H27ClN2O2/c1-22(17-6-7-17)19(24)15-11-20(25,12-15)16-5-4-14(18(21)10-16)13-23-8-2-3-9-23/h4-5,10,15,17,25H,2-3,6-9,11-13H2,1H3
InChIKeyCKIVDAAWVWVBGK-UHFFFAOYSA-N
XLogP3.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]cyclopropan-1-ol
CID 117418914
1-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]cyclopropan-1-amine
CID 117416322
1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
CID 117382848
N-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 171336029
(3-chloro-4-methylphenyl)-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 59278521
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
(3S)-1-[(2,4-dichlorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 762813
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 171336017
3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 102669988
N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 171336018
3-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 45192669

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide?
The IUPAC name of 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide (CID 69249359) is 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide is CN(C(=O)C1CC(O)(c2ccc(CN3CCCC3)c(Cl)c2)C1)C1CC1.
What is the InChIKey of 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide?
The InChIKey is CKIVDAAWVWVBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-22(17-6-7-17)19(24)15-11-20(25,12-15)16-5-4-14(18(21)10-16)13-23-8-2-3-9-23/h4-5,10,15,17,25H,2-3,6-9,11-13H2,1H3.
What are the key properties of 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide?
3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide has a molecular weight of 362.90 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-cyclopropyl-3-hydroxy-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 69249359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).