N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide

C30H27NO4 — CID 42657111

IUPACN-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(c1ccccc1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H27NO4/c1-22(25-10-6-3-7-11-25)31(30(32)26-14-17-28-29(18-26)35-21-34-28)19-23-12-15-27(16-13-23)33-20-24-8-4-2-5-9-24/h2-18,22H,19-21H2,1H3
InChIKeyKUNLDWZQVDEOKA-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.40
Rot. Bonds8

About N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide

N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42657111) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42657111
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC NameN-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(c1ccccc1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H27NO4/c1-22(25-10-6-3-7-11-25)31(30(32)26-14-17-28-29(18-26)35-21-34-28)19-23-12-15-27(16-13-23)33-20-24-8-4-2-5-9-24/h2-18,22H,19-21H2,1H3
InChIKeyKUNLDWZQVDEOKA-UHFFFAOYSA-N
XLogP6.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzhydryl-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42709511
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
N-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 42776672
N-(1,3-benzodioxol-5-ylmethyl)-4-nitro-N-(1-phenylethyl)benzamide
CID 42724863
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide
CID 42724864
N-benzhydryl-4-ethyl-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 42710801
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 55552023
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea
CID 42725590
2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 71903508
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one
CID 51045579
N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3625204

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide (CID 42657111) is N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide is CC(c1ccccc1)N(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KUNLDWZQVDEOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c1-22(25-10-6-3-7-11-25)31(30(32)26-14-17-28-29(18-26)35-21-34-28)19-23-12-15-27(16-13-23)33-20-24-8-4-2-5-9-24/h2-18,22H,19-21H2,1H3.
What are the key properties of N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42657111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).