N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C33H38N4O5 — CID 42673157

IUPACN-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)N(CC)CC)CC1)c1ccccc1
InChIInChI=1S/C33H38N4O5/c1-4-26(23-10-8-7-9-11-23)32(39)37-18-16-36(17-19-37)28-14-13-25(21-27(28)33(40)35(5-2)6-3)34-31(38)24-12-15-29-30(20-24)42-22-41-29/h7-15,20-21,26H,4-6,16-19,22H2,1-3H3,(H,34,38)
InChIKeyRJYJFRPTBQBDNZ-UHFFFAOYSA-N
MW570.69 g/mol
LogP4.99
Rot. Bonds9

About N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42673157) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42673157
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC NameN-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)N(CC)CC)CC1)c1ccccc1
InChIInChI=1S/C33H38N4O5/c1-4-26(23-10-8-7-9-11-23)32(39)37-18-16-36(17-19-37)28-14-13-25(21-27(28)33(40)35(5-2)6-3)34-31(38)24-12-15-29-30(20-24)42-22-41-29/h7-15,20-21,26H,4-6,16-19,22H2,1-3H3,(H,34,38)
InChIKeyRJYJFRPTBQBDNZ-UHFFFAOYSA-N
XLogP4.99
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.99
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-[benzyl(methyl)carbamoyl]-4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 98232532
N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide
CID 93142321
5-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98337892
4-chloro-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98338176
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42822176
N,N-diethyl-5-[(4-phenylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3374189
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98259516
N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1059186
3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671961
4-methoxy-N-[4-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 98292724
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673232

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 42673157) is N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is CCC(C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)N(CC)CC)CC1)c1ccccc1.
What is the InChIKey of N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RJYJFRPTBQBDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-4-26(23-10-8-7-9-11-23)32(39)37-18-16-36(17-19-37)28-14-13-25(21-27(28)33(40)35(5-2)6-3)34-31(38)24-12-15-29-30(20-24)42-22-41-29/h7-15,20-21,26H,4-6,16-19,22H2,1-3H3,(H,34,38).
What are the key properties of N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42673157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).