3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide

C19H25ClN2O4 — CID 156584039

IUPAC3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide
SMILESCCOc1ccc(C(=O)N[C@@H]2C[C@H](C(=O)N3CCCC3)C[C@H]2O)cc1Cl
InChIInChI=1S/C19H25ClN2O4/c1-2-26-17-6-5-12(9-14(17)20)18(24)21-15-10-13(11-16(15)23)19(25)22-7-3-4-8-22/h5-6,9,13,15-16,23H,2-4,7-8,10-11H2,1H3,(H,21,24)/t13-,15+,16+/m0/s1
InChIKeyBCHURGXTWJTVAD-NUEKZKHPSA-N
MW380.87 g/mol
LogP2.23
Rot. Bonds5

About 3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide

3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide (PubChem CID 156584039) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide
PubChem CID156584039
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide
SMILESCCOc1ccc(C(=O)N[C@@H]2C[C@H](C(=O)N3CCCC3)C[C@H]2O)cc1Cl
InChIInChI=1S/C19H25ClN2O4/c1-2-26-17-6-5-12(9-14(17)20)18(24)21-15-10-13(11-16(15)23)19(25)22-7-3-4-8-22/h5-6,9,13,15-16,23H,2-4,7-8,10-11H2,1H3,(H,21,24)/t13-,15+,16+/m0/s1
InChIKeyBCHURGXTWJTVAD-NUEKZKHPSA-N
XLogP2.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
3-chloro-4-ethoxy-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 100774361
3-chloro-N-(cyclohexylmethyl)-4-ethoxybenzamide
CID 100566051
1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865
methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate
CID 110803291
3,4-diethoxy-N'-(2-oxo-2-piperidin-1-ylacetyl)benzohydrazide
CID 4280976
trans-methyl (1R,2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]amino]cyclopentane-1-carboxylate
CID 96508175
3-chloro-4-ethoxy-N-(2-methylpropyl)benzamide
CID 1250371
3-chloro-N-(4-chlorophenyl)-4-ethoxybenzamide
CID 876518
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
CID 100533999
3-chloro-N-[(1S,2S,4S)-2-hydroxy-4-(2-hydroxyethylcarbamoyl)cyclopentyl]-4-pyrrolidin-1-ylbenzamide;formic acid
CID 163340514
3-chloro-4-ethoxybenzoate
CID 6927202

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide (CID 156584039) is 3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide is CCOc1ccc(C(=O)N[C@@H]2C[C@H](C(=O)N3CCCC3)C[C@H]2O)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide?
The InChIKey is BCHURGXTWJTVAD-NUEKZKHPSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-2-26-17-6-5-12(9-14(17)20)18(24)21-15-10-13(11-16(15)23)19(25)22-7-3-4-8-22/h5-6,9,13,15-16,23H,2-4,7-8,10-11H2,1H3,(H,21,24)/t13-,15+,16+/m0/s1.
What are the key properties of 3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide?
3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide has a molecular weight of 380.87 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[(1R,2R,4S)-2-hydroxy-4-(pyrrolidine-1-carbonyl)cyclopentyl]benzamide is sourced from PubChem (CID 156584039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).