N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide

C33H32N2O4 — CID 42703386

IUPACN-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(Cc1cccc(Oc2ccccc2)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H32N2O4/c36-33(27-14-15-31-32(21-27)38-24-37-31)35(28-16-18-34(19-17-28)22-25-8-3-1-4-9-25)23-26-10-7-13-30(20-26)39-29-11-5-2-6-12-29/h1-15,20-21,28H,16-19,22-24H2
InChIKeySNZIDBOPZSFWKZ-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.51
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide

N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42703386) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42703386
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(Cc1cccc(Oc2ccccc2)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H32N2O4/c36-33(27-14-15-31-32(21-27)38-24-37-31)35(28-16-18-34(19-17-28)22-25-8-3-1-4-9-25)23-26-10-7-13-30(20-26)39-29-11-5-2-6-12-29/h1-15,20-21,28H,16-19,22-24H2
InChIKeySNZIDBOPZSFWKZ-UHFFFAOYSA-N
XLogP6.51
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 24731200
1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703394
1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703390
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea
CID 20908096
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea
CID 20908077
N-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 24732579
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-methoxybenzamide
CID 42723772
N-[(3R)-1-benzylpiperidin-3-yl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 52511574
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
CID 47873977
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042964
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide (CID 42703386) is N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(Oc2ccccc2)c1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SNZIDBOPZSFWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4/c36-33(27-14-15-31-32(21-27)38-24-37-31)35(28-16-18-34(19-17-28)22-25-8-3-1-4-9-25)23-26-10-7-13-30(20-26)39-29-11-5-2-6-12-29/h1-15,20-21,28H,16-19,22-24H2.
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42703386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).