4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide

C19H27ClN2O2 — CID 54532791

IUPAC4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide
SMILESCCN1C[C@H](O)[C@@H](N(C(=O)c2ccc(Cl)cc2)C2CCCCC2)C1
InChIInChI=1S/C19H27ClN2O2/c1-2-21-12-17(18(23)13-21)22(16-6-4-3-5-7-16)19(24)14-8-10-15(20)11-9-14/h8-11,16-18,23H,2-7,12-13H2,1H3/t17-,18-/m0/s1
InChIKeyYXRVGYQOCATGEK-ROUUACIJSA-N
MW350.89 g/mol
LogP3.18
Rot. Bonds4

About 4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide

4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide (PubChem CID 54532791) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide
PubChem CID54532791
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide
SMILESCCN1C[C@H](O)[C@@H](N(C(=O)c2ccc(Cl)cc2)C2CCCCC2)C1
InChIInChI=1S/C19H27ClN2O2/c1-2-21-12-17(18(23)13-21)22(16-6-4-3-5-7-16)19(24)14-8-10-15(20)11-9-14/h8-11,16-18,23H,2-7,12-13H2,1H3/t17-,18-/m0/s1
InChIKeyYXRVGYQOCATGEK-ROUUACIJSA-N
XLogP3.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

GR 94839
CID 131626
(2s,4r)-1-(2-Chlorophenyl)carbonyl-N-[(4-Chlorophenyl)methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide
CID 66545746
3,4-Dichloro-N-({[(S)-2-((R)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-methyl-carbamoyl}-methyl)-benzamide
CID 44389952
(S)-3-(3,4-Dichloro-phenyl)-1-[(S)-2-((S)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-1,3,4,7-tetrahydro-azepin-2-one
CID 44395348
1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl)-piperazin-1-yl]-2-(3,4-dichloro-phenyl)-ethanone
CID 44459002
4-chloro-N-(3-methoxypropyl)-N-((3S)-1-(2-phenylethyl)piperidin-3-yl)benzamide
CID 23644580
3,4-Dichloro-N-({[(S)-2-((R)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-methyl-carbamoyl}-methyl)-N-methyl-benzamide
CID 44389957
1-[4-Benzoyl-8-(3-hydroxypyrrolidin-1-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 118710804
Moclobemide metabolite M2
CID 85584807
4-chloro-N-[(2R)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide
CID 44297972
((3R*,4R*)-1-(3-chloro-4-fluorobenzoyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70761605
3-(N-benzoylglycyl)amino-1-(4-chlorobenzyl)pyrrolidine
CID 9842404

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide (CID 54532791) is 4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide is CCN1C[C@H](O)[C@@H](N(C(=O)c2ccc(Cl)cc2)C2CCCCC2)C1.
What is the InChIKey of 4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide?
The InChIKey is YXRVGYQOCATGEK-ROUUACIJSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-2-21-12-17(18(23)13-21)22(16-6-4-3-5-7-16)19(24)14-8-10-15(20)11-9-14/h8-11,16-18,23H,2-7,12-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of 4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide?
4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide has a molecular weight of 350.89 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide is sourced from PubChem (CID 54532791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).