N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide

C25H33N3O2 — CID 42751052

IUPACN-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
SMILESCCC(C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCC(C)C)c1)c1ccccc1
InChIInChI=1S/C25H33N3O2/c1-4-21(19-10-6-5-7-11-19)25(30)27-20-12-13-23(28-14-8-9-15-28)22(16-20)24(29)26-17-18(2)3/h5-7,10-13,16,18,21H,4,8-9,14-15,17H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyPDSYAZFFPWOKJI-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.80
Rot. Bonds8

About N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide

N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide (PubChem CID 42751052) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
PubChem CID42751052
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
SMILESCCC(C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCC(C)C)c1)c1ccccc1
InChIInChI=1S/C25H33N3O2/c1-4-21(19-10-6-5-7-11-19)25(30)27-20-12-13-23(28-14-8-9-15-28)22(16-20)24(29)26-17-18(2)3/h5-7,10-13,16,18,21H,4,8-9,14-15,17H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyPDSYAZFFPWOKJI-UHFFFAOYSA-N
XLogP4.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
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-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42756097
N-(3-methoxypropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42757207
N-cyclopropyl-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1066233
N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1055116
5-(butanoylamino)-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 771427
5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755847
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide
CID 3948470
N-benzyl-5-(2-methylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 1065967
5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 1066282
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 42751065
5-[(2,2-diphenylacetyl)amino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3595369
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide (CID 42751052) is N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide is CCC(C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCC(C)C)c1)c1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is PDSYAZFFPWOKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-4-21(19-10-6-5-7-11-19)25(30)27-20-12-13-23(28-14-8-9-15-28)22(16-20)24(29)26-17-18(2)3/h5-7,10-13,16,18,21H,4,8-9,14-15,17H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide?
N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 407.56 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 42751052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).