5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide

C20H28ClN3O2 — CID 1064488

IUPAC5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(N2CCCC2)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C20H28ClN3O2/c1-14(21)19(25)23-16-9-10-18(24-11-5-6-12-24)17(13-16)20(26)22-15-7-3-2-4-8-15/h9-10,13-15H,2-8,11-12H2,1H3,(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyNDXKCVPRVSSCJM-AWEZNQCLSA-N
MW377.92 g/mol
LogP3.92
Rot. Bonds5

About 5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide

5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 1064488) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
PubChem CID1064488
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(N2CCCC2)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C20H28ClN3O2/c1-14(21)19(25)23-16-9-10-18(24-11-5-6-12-24)17(13-16)20(26)22-15-7-3-2-4-8-15/h9-10,13-15H,2-8,11-12H2,1H3,(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyNDXKCVPRVSSCJM-AWEZNQCLSA-N
XLogP3.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752807
5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide
CID 1066243
5-(tert-butylcarbamoylamino)-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752999
5-[(4-chlorobenzoyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064480
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(4-methylpiperidin-1-yl)benzamide
CID 4265195
5-[(3-chlorobenzoyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42659848
N-cyclopropyl-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1066233
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700
N-cyclohexyl-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42659847
N-cyclopropyl-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065596

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide (CID 1064488) is 5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide is C[C@H](Cl)C(=O)Nc1ccc(N2CCCC2)c(C(=O)NC2CCCCC2)c1.
What is the InChIKey of 5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is NDXKCVPRVSSCJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-14(21)19(25)23-16-9-10-18(24-11-5-6-12-24)17(13-16)20(26)22-15-7-3-2-4-8-15/h9-10,13-15H,2-8,11-12H2,1H3,(H,22,26)(H,23,25)/t14-/m0/s1.
What are the key properties of 5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide?
5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 377.92 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1064488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).