N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C26H29N3O5 — CID 46151858

IUPACN-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1C(=O)N1CCC(C(NC(=O)c2ccc3c(c2)OCO3)C(=O)NC2CC2)CC1
InChIInChI=1S/C26H29N3O5/c1-16-4-2-3-5-20(16)26(32)29-12-10-17(11-13-29)23(25(31)27-19-7-8-19)28-24(30)18-6-9-21-22(14-18)34-15-33-21/h2-6,9,14,17,19,23H,7-8,10-13,15H2,1H3,(H,27,31)(H,28,30)
InChIKeyKKOLBGPGALPDIC-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.65
Rot. Bonds6

About N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46151858) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46151858
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC NameN-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1C(=O)N1CCC(C(NC(=O)c2ccc3c(c2)OCO3)C(=O)NC2CC2)CC1
InChIInChI=1S/C26H29N3O5/c1-16-4-2-3-5-20(16)26(32)29-12-10-17(11-13-29)23(25(31)27-19-7-8-19)28-24(30)18-6-9-21-22(14-18)34-15-33-21/h2-6,9,14,17,19,23H,7-8,10-13,15H2,1H3,(H,27,31)(H,28,30)
InChIKeyKKOLBGPGALPDIC-UHFFFAOYSA-N
XLogP2.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 46020513
N-[2-(cyclopropylamino)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42840372
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196564
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-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557309
N-[(1R)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198486
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
N-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019937
N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 46019312
N-[(1S)-2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 93197038
2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid
CID 113083315
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198603

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 46151858) is N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccccc1C(=O)N1CCC(C(NC(=O)c2ccc3c(c2)OCO3)C(=O)NC2CC2)CC1.
What is the InChIKey of N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KKOLBGPGALPDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-16-4-2-3-5-20(16)26(32)29-12-10-17(11-13-29)23(25(31)27-19-7-8-19)28-24(30)18-6-9-21-22(14-18)34-15-33-21/h2-6,9,14,17,19,23H,7-8,10-13,15H2,1H3,(H,27,31)(H,28,30).
What are the key properties of N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46151858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).