4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide

C27H33N5O6 — CID 42678791

IUPAC4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)N2CCOCC2)CC1
InChIInChI=1S/C27H33N5O6/c1-18(2)28-27(35)32-9-7-30(8-10-32)22-5-4-20(16-21(22)26(34)31-11-13-36-14-12-31)29-25(33)19-3-6-23-24(15-19)38-17-37-23/h3-6,15-16,18H,7-14,17H2,1-2H3,(H,28,35)(H,29,33)
InChIKeyJWYPJIMEQIXBDU-UHFFFAOYSA-N
MW523.59 g/mol
LogP2.38
Rot. Bonds5

About 4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42678791) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42678791
Molecular FormulaC27H33N5O6
Molecular Weight523.59 g/mol
Exact Mass523.24
IUPAC Name4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)N2CCOCC2)CC1
InChIInChI=1S/C27H33N5O6/c1-18(2)28-27(35)32-9-7-30(8-10-32)22-5-4-20(16-21(22)26(34)31-11-13-36-14-12-31)29-25(33)19-3-6-23-24(15-19)38-17-37-23/h3-6,15-16,18H,7-14,17H2,1-2H3,(H,28,35)(H,29,33)
InChIKeyJWYPJIMEQIXBDU-UHFFFAOYSA-N
XLogP2.38
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-benzamido-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678788
4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83281364
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42672076
N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1059186
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 42751239
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3951252
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678325
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42822176
4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678327
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17358475
4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679647
N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673157

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42678791) is 4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C(=O)N2CCOCC2)CC1.
What is the InChIKey of 4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is JWYPJIMEQIXBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-18(2)28-27(35)32-9-7-30(8-10-32)22-5-4-20(16-21(22)26(34)31-11-13-36-14-12-31)29-25(33)19-3-6-23-24(15-19)38-17-37-23/h3-6,15-16,18H,7-14,17H2,1-2H3,(H,28,35)(H,29,33).
What are the key properties of 4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42678791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).