5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide

C23H28ClN3O2 — CID 1066282

IUPAC5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)[C@H](Cl)c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C23H28ClN3O2/c1-3-26(4-2)23(29)19-16-18(12-13-20(19)27-14-8-9-15-27)25-22(28)21(24)17-10-6-5-7-11-17/h5-7,10-13,16,21H,3-4,8-9,14-15H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyZKQMDZFOAPILCY-OAQYLSRUSA-N
MW413.95 g/mol
LogP4.69
Rot. Bonds7

About 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide

5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 1066282) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
PubChem CID1066282
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)[C@H](Cl)c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C23H28ClN3O2/c1-3-26(4-2)23(29)19-16-18(12-13-20(19)27-14-8-9-15-27)25-22(28)21(24)17-10-6-5-7-11-17/h5-7,10-13,16,21H,3-4,8-9,14-15H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyZKQMDZFOAPILCY-OAQYLSRUSA-N
XLogP4.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.69
H-Bond Donors ≤ 51
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-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755847
5-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
N,N-diethyl-5-[(2-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1067210
N,N-diethyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3374189
5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide
CID 1066243
5-[(2,2-dichloroacetyl)amino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42757086
5-(cyclopropanecarbonylamino)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 771581
5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752807
5-[(4-chlorophenyl)carbamoylamino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1066980
N-[3-(diethylcarbamoyl)-4-piperidin-1-ylphenyl]naphthalene-1-carboxamide
CID 1066031
N,N-diethyl-5-[(4-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066991
5-[(4-bromophenyl)carbamoylamino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 1067188

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide (CID 1066282) is 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide is CCN(CC)C(=O)c1cc(NC(=O)[C@H](Cl)c2ccccc2)ccc1N1CCCC1.
What is the InChIKey of 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is ZKQMDZFOAPILCY-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-3-26(4-2)23(29)19-16-18(12-13-20(19)27-14-8-9-15-27)25-22(28)21(24)17-10-6-5-7-11-17/h5-7,10-13,16,21H,3-4,8-9,14-15H2,1-2H3,(H,25,28)/t21-/m1/s1.
What are the key properties of 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide?
5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 413.95 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1066282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).