N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

C22H27ClN4O2 — CID 1065276

IUPACN-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1
InChIInChI=1S/C22H27ClN4O2/c1-3-15(2)24-21(28)19-14-18(10-11-20(19)27-12-4-5-13-27)26-22(29)25-17-8-6-16(23)7-9-17/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,28)(H2,25,26,29)/t15-/m1/s1
InChIKeyJBWFFPWVLJDLHB-OAHLLOKOSA-N
MW414.94 g/mol
LogP5.11
Rot. Bonds6

About N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide

N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (PubChem CID 1065276) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
PubChem CID1065276
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC NameN-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
SMILESCC[C@@H](C)NC(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1
InChIInChI=1S/C22H27ClN4O2/c1-3-15(2)24-21(28)19-14-18(10-11-20(19)27-12-4-5-13-27)26-22(29)25-17-8-6-16(23)7-9-17/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,28)(H2,25,26,29)/t15-/m1/s1
InChIKeyJBWFFPWVLJDLHB-OAHLLOKOSA-N
XLogP5.11
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3707100
N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756297
N-[(2R)-butan-2-yl]-5-[(3-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065110
N-[(2S)-butan-2-yl]-5-[(3-fluorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065117
N-[(2R)-butan-2-yl]-5-[(2-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065146
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
N-[(2S)-butan-2-yl]-5-[(3-cyanophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1065125
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874
5-(benzylcarbamoylamino)-N-[(2S)-butan-2-yl]-2-pyrrolidin-1-ylbenzamide
CID 1065281
5-[(2,4-dichlorophenyl)carbamoylamino]-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 1064102
N-butan-2-yl-5-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 5238984

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide (CID 1065276) is N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is CC[C@@H](C)NC(=O)c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1.
What is the InChIKey of N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is JBWFFPWVLJDLHB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-3-15(2)24-21(28)19-14-18(10-11-20(19)27-12-4-5-13-27)26-22(29)25-17-8-6-16(23)7-9-17/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,28)(H2,25,26,29)/t15-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide?
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 414.94 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1065276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).