N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide

C25H29N3O4 — CID 53145983

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(NC(=O)C2CCC2)cc1N1CCCCC1
InChIInChI=1S/C25H29N3O4/c29-24(18-5-4-6-18)27-19-8-9-20(21(14-19)28-11-2-1-3-12-28)25(30)26-15-17-7-10-22-23(13-17)32-16-31-22/h7-10,13-14,18H,1-6,11-12,15-16H2,(H,26,30)(H,27,29)
InChIKeyCHLWNKJKCORBDI-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.07
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide (PubChem CID 53145983) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
PubChem CID53145983
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(NC(=O)C2CCC2)cc1N1CCCCC1
InChIInChI=1S/C25H29N3O4/c29-24(18-5-4-6-18)27-19-8-9-20(21(14-19)28-11-2-1-3-12-28)25(30)26-15-17-7-10-22-23(13-17)32-16-31-22/h7-10,13-14,18H,1-6,11-12,15-16H2,(H,26,30)(H,27,29)
InChIKeyCHLWNKJKCORBDI-UHFFFAOYSA-N
XLogP4.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-(cyclobutanecarbonylamino)-2-morpholin-4-ylbenzamide
CID 53146106
2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)-N-[(4-methoxyphenyl)methyl]benzamide
CID 53146004
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 4593674
4-(cyclopropanecarbonylamino)-N-[(2,4-difluorophenyl)methyl]-2-piperidin-1-ylbenzamide
CID 53145960
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812905
N-(1,3-benzodioxol-5-yl)-1-[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]piperidine-4-carboxamide
CID 31715054
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957
5-(cyclobutanecarbonylamino)-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3994769
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108947251
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide (CID 53145983) is N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(NC(=O)C2CCC2)cc1N1CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide?
The InChIKey is CHLWNKJKCORBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-24(18-5-4-6-18)27-19-8-9-20(21(14-19)28-11-2-1-3-12-28)25(30)26-15-17-7-10-22-23(13-17)32-16-31-22/h7-10,13-14,18H,1-6,11-12,15-16H2,(H,26,30)(H,27,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide has a molecular weight of 435.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 53145983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).