N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide

C29H31N3O4 — CID 42757099

IUPACN-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C29H31N3O4/c1-20-12-15-32(16-13-20)25-9-8-23(31-28(33)22-7-10-26-27(17-22)36-19-35-26)18-24(25)29(34)30-14-11-21-5-3-2-4-6-21/h2-10,17-18,20H,11-16,19H2,1H3,(H,30,34)(H,31,33)
InChIKeySGWUSNZWDSQIGG-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.88
Rot. Bonds7

About N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42757099) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42757099
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C29H31N3O4/c1-20-12-15-32(16-13-20)25-9-8-23(31-28(33)22-7-10-26-27(17-22)36-19-35-26)18-24(25)29(34)30-14-11-21-5-3-2-4-6-21/h2-10,17-18,20H,11-16,19H2,1H3,(H,30,34)(H,31,33)
InChIKeySGWUSNZWDSQIGG-UHFFFAOYSA-N
XLogP4.88
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 3661404
N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 4621165
5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 42661889
5-benzamido-2-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 24717040
5-[(4-methoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 1067260
5-[(2-fluorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 1067247
N-[4-(4-benzylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-3,4-dichlorobenzamide
CID 3879115
5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 4015486
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673232
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42822176
N-cyclopropyl-2-(4-methylpiperidin-1-yl)-5-[(4-phenylbenzoyl)amino]benzamide
CID 4645895
N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1059186

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 42757099) is N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide is CC1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)NCCc2ccccc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SGWUSNZWDSQIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20-12-15-32(16-13-20)25-9-8-23(31-28(33)22-7-10-26-27(17-22)36-19-35-26)18-24(25)29(34)30-14-11-21-5-3-2-4-6-21/h2-10,17-18,20H,11-16,19H2,1H3,(H,30,34)(H,31,33).
What are the key properties of N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42757099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).