N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide

C26H31N3O5 — CID 46019937

IUPACN-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(C(=O)N2CCC(C(NC(=O)c3ccc4c(c3)OCO4)C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C26H31N3O5/c1-16(2)27-25(31)23(28-24(30)20-8-9-21-22(14-20)34-15-33-21)18-10-12-29(13-11-18)26(32)19-6-4-17(3)5-7-19/h4-9,14,16,18,23H,10-13,15H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyZSSIVPOKEULMDY-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.90
Rot. Bonds6

About N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46019937) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46019937
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC NameN-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(C(=O)N2CCC(C(NC(=O)c3ccc4c(c3)OCO4)C(=O)NC(C)C)CC2)cc1
InChIInChI=1S/C26H31N3O5/c1-16(2)27-25(31)23(28-24(30)20-8-9-21-22(14-20)34-15-33-21)18-10-12-29(13-11-18)26(32)19-6-4-17(3)5-7-19/h4-9,14,16,18,23H,10-13,15H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyZSSIVPOKEULMDY-UHFFFAOYSA-N
XLogP2.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198570
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198603
N-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019942
N-[(1S)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198559
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198620
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198623
N-[2-(cyclopropylamino)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42840372
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
N-[(1S)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 93197768
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019523
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199805

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 46019937) is N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(C(=O)N2CCC(C(NC(=O)c3ccc4c(c3)OCO4)C(=O)NC(C)C)CC2)cc1.
What is the InChIKey of N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZSSIVPOKEULMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-16(2)27-25(31)23(28-24(30)20-8-9-21-22(14-20)34-15-33-21)18-10-12-29(13-11-18)26(32)19-6-4-17(3)5-7-19/h4-9,14,16,18,23H,10-13,15H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46019937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).