2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide

C17H25ClN4O3 — CID 72893414

IUPAC2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide
SMILESCCNC(=O)c1ccc(NC(=O)N[C@H]2CN(C(C)C)C[C@@H]2O)cc1Cl
InChIInChI=1S/C17H25ClN4O3/c1-4-19-16(24)12-6-5-11(7-13(12)18)20-17(25)21-14-8-22(10(2)3)9-15(14)23/h5-7,10,14-15,23H,4,8-9H2,1-3H3,(H,19,24)(H2,20,21,25)/t14-,15-/m0/s1
InChIKeyZRUCLXFACHPGHA-GJZGRUSLSA-N
MW368.87 g/mol
LogP1.66
Rot. Bonds5

About 2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide

2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide (PubChem CID 72893414) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is 2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide
PubChem CID72893414
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Name2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide
SMILESCCNC(=O)c1ccc(NC(=O)N[C@H]2CN(C(C)C)C[C@@H]2O)cc1Cl
InChIInChI=1S/C17H25ClN4O3/c1-4-19-16(24)12-6-5-11(7-13(12)18)20-17(25)21-14-8-22(10(2)3)9-15(14)23/h5-7,10,14-15,23H,4,8-9H2,1-3H3,(H,19,24)(H2,20,21,25)/t14-,15-/m0/s1
InChIKeyZRUCLXFACHPGHA-GJZGRUSLSA-N
XLogP1.66
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide
CID 74235033
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CID 118775045
2-chloro-4-[2-[cyclohexyl(methyl)amino]propanoylamino]-N-ethylbenzamide
CID 131915716
N-[3-chloro-4-(ethylcarbamoyl)phenyl]oxane-4-carboxamide
CID 131951604
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CID 72855503
2-chloro-N-methyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 47325563
1-(4-aminocyclohexyl)-N-[3-chloro-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 131942753
1-(3-chloro-4-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 24528836
2-chloro-4-[[(3R)-2-oxopyrrolidin-3-yl]carbamoylamino]-N-propylbenzamide
CID 125169762
2-chloro-N-ethyl-4-[[4-(morpholine-4-carbonyl)benzoyl]amino]benzamide
CID 131911219
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61399201
2-chloro-4-(2-methylpropanoylamino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 70805291

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide?
The IUPAC name of 2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide (CID 72893414) is 2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide?
The canonical SMILES for 2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide is CCNC(=O)c1ccc(NC(=O)N[C@H]2CN(C(C)C)C[C@@H]2O)cc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide?
The InChIKey is ZRUCLXFACHPGHA-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25ClN4O3/c1-4-19-16(24)12-6-5-11(7-13(12)18)20-17(25)21-14-8-22(10(2)3)9-15(14)23/h5-7,10,14-15,23H,4,8-9H2,1-3H3,(H,19,24)(H2,20,21,25)/t14-,15-/m0/s1.
What are the key properties of 2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide?
2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide has a molecular weight of 368.87 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-4-[[(3S,4S)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]carbamoylamino]benzamide is sourced from PubChem (CID 72893414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).