N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C37H38N4O5 — CID 98232532

IUPACN-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC[C@H](C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C37H38N4O5/c1-3-30(27-12-8-5-9-13-27)37(44)41-20-18-40(19-21-41)32-16-15-29(38-35(42)28-14-17-33-34(22-28)46-25-45-33)23-31(32)36(43)39(2)24-26-10-6-4-7-11-26/h4-17,22-23,30H,3,18-21,24-25H2,1-2H3,(H,38,42)/t30-/m0/s1
InChIKeyCRNKQGXQFCPWDM-PMERELPUSA-N
MW618.73 g/mol
LogP5.78
Rot. Bonds9

About N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 98232532) has the molecular formula C37H38N4O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID98232532
Molecular FormulaC37H38N4O5
Molecular Weight618.73 g/mol
Exact Mass618.28
IUPAC NameN-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC[C@H](C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C37H38N4O5/c1-3-30(27-12-8-5-9-13-27)37(44)41-20-18-40(19-21-41)32-16-15-29(38-35(42)28-14-17-33-34(22-28)46-25-45-33)23-31(32)36(43)39(2)24-26-10-6-4-7-11-26/h4-17,22-23,30H,3,18-21,24-25H2,1-2H3,(H,38,42)/t30-/m0/s1
InChIKeyCRNKQGXQFCPWDM-PMERELPUSA-N
XLogP5.78
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673157
5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98337892
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42822176
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673232
5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 93142319
N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42675395
5-benzamido-N-benzyl-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methylbenzamide
CID 42673473
4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83283626
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98259516
4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98338176
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-phenylbutanoyl)piperazin-1-yl]benzamide
CID 42678148
4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42673346

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 98232532) is N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is CC[C@H](C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CRNKQGXQFCPWDM-PMERELPUSA-N. The full InChI is InChI=1S/C37H38N4O5/c1-3-30(27-12-8-5-9-13-27)37(44)41-20-18-40(19-21-41)32-16-15-29(38-35(42)28-14-17-33-34(22-28)46-25-45-33)23-31(32)36(43)39(2)24-26-10-6-4-7-11-26/h4-17,22-23,30H,3,18-21,24-25H2,1-2H3,(H,38,42)/t30-/m0/s1.
What are the key properties of N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 618.73 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98232532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).