N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

C28H31N3O3 — CID 24731200

IUPACN-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(Cc1cccnc1)C1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H31N3O3/c32-28(24-10-11-26-27(18-24)34-21-33-26)31(20-23-8-4-14-29-19-23)25-12-16-30(17-13-25)15-5-9-22-6-2-1-3-7-22/h1-4,6-8,10-11,14,18-19,25H,5,9,12-13,15-17,20-21H2
InChIKeyVXSYCGPOLPFNPW-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.55
Rot. Bonds8

About N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 24731200) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID24731200
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(Cc1cccnc1)C1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H31N3O3/c32-28(24-10-11-26-27(18-24)34-21-33-26)31(20-23-8-4-14-29-19-23)25-12-16-30(17-13-25)15-5-9-22-6-2-1-3-7-22/h1-4,6-8,10-11,14,18-19,25H,5,9,12-13,15-17,20-21H2
InChIKeyVXSYCGPOLPFNPW-UHFFFAOYSA-N
XLogP4.55
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 24732579
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42703386
N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 170623097
N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
CID 11238520
3-(2-methoxy-5-methylphenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)urea
CID 24730832
N-(cyclopropylmethyl)-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 24732030
1,3-benzodioxol-5-yl-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470213
N-(pyridin-3-ylmethyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 24732544
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 18557460
N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
CID 42723771
N-cyclopropyl-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 110753074
N-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110360634

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 24731200) is N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is O=C(c1ccc2c(c1)OCO2)N(Cc1cccnc1)C1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is VXSYCGPOLPFNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c32-28(24-10-11-26-27(18-24)34-21-33-26)31(20-23-8-4-14-29-19-23)25-12-16-30(17-13-25)15-5-9-22-6-2-1-3-7-22/h1-4,6-8,10-11,14,18-19,25H,5,9,12-13,15-17,20-21H2.
What are the key properties of N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24731200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).