N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide

C31H44N2O2 — CID 42725308

IUPACN-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide
SMILESCCCCCCC(=O)N(Cc1ccc(C(C)(C)C)cc1)C(Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C31H44N2O2/c1-5-6-7-11-16-29(34)33(24-26-17-19-27(20-18-26)31(2,3)4)28(23-25-14-9-8-10-15-25)30(35)32-21-12-13-22-32/h8-10,14-15,17-20,28H,5-7,11-13,16,21-24H2,1-4H3
InChIKeyGSQSULHJZSFIRC-UHFFFAOYSA-N
MW476.71 g/mol
LogP6.52
Rot. Bonds11

About N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide

N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide (PubChem CID 42725308) has the molecular formula C31H44N2O2 and a molecular weight of 476.71 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide
PubChem CID42725308
Molecular FormulaC31H44N2O2
Molecular Weight476.71 g/mol
Exact Mass476.34
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide
SMILESCCCCCCC(=O)N(Cc1ccc(C(C)(C)C)cc1)C(Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C31H44N2O2/c1-5-6-7-11-16-29(34)33(24-26-17-19-27(20-18-26)31(2,3)4)28(23-25-14-9-8-10-15-25)30(35)32-21-12-13-22-32/h8-10,14-15,17-20,28H,5-7,11-13,16,21-24H2,1-4H3
InChIKeyGSQSULHJZSFIRC-UHFFFAOYSA-N
XLogP6.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100638015
N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide
CID 42710860
2-[benzyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226803
4-bromo-N-[(4-tert-butylphenyl)methyl]-N-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)benzamide
CID 4001654
N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]decanamide
CID 5115616
(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100694421
2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192215
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100588604
(E)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808315
N-[1-(4-formylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 72567381
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603855
benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate
CID 135023630

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide (CID 42725308) is N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide is CCCCCCC(=O)N(Cc1ccc(C(C)(C)C)cc1)C(Cc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide?
The InChIKey is GSQSULHJZSFIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O2/c1-5-6-7-11-16-29(34)33(24-26-17-19-27(20-18-26)31(2,3)4)28(23-25-14-9-8-10-15-25)30(35)32-21-12-13-22-32/h8-10,14-15,17-20,28H,5-7,11-13,16,21-24H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide?
N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide has a molecular weight of 476.71 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)heptanamide is sourced from PubChem (CID 42725308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).