N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

C29H31NO4 — CID 10204678

IUPACN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESCOc1ccc2c(c1)C(C(=O)N(Cc1ccc3c(c1)OCO3)c1ccc(C(C)C)cc1)CCC2
InChIInChI=1S/C29H31NO4/c1-19(2)21-8-11-23(12-9-21)30(17-20-7-14-27-28(15-20)34-18-33-27)29(31)25-6-4-5-22-10-13-24(32-3)16-26(22)25/h7-16,19,25H,4-6,17-18H2,1-3H3
InChIKeyXIOAENBOKWLMHI-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.20
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (PubChem CID 10204678) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
PubChem CID10204678
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
SMILESCOc1ccc2c(c1)C(C(=O)N(Cc1ccc3c(c1)OCO3)c1ccc(C(C)C)cc1)CCC2
InChIInChI=1S/C29H31NO4/c1-19(2)21-8-11-23(12-9-21)30(17-20-7-14-27-28(15-20)34-18-33-27)29(31)25-6-4-5-22-10-13-24(32-3)16-26(22)25/h7-16,19,25H,4-6,17-18H2,1-3H3
InChIKeyXIOAENBOKWLMHI-UHFFFAOYSA-N
XLogP6.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;hydrochloride
CID 5311121
7-methoxy-N-(4-propan-2-ylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59597184
(1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride
CID 67184573
N-(4-acetylphenyl)-7-methoxy-N-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59597321
N-(2,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59597397
ethane;N-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 142124483
N-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10136763
2-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydroquinoline-8-carboxamide
CID 11590963
7-methoxy-N-pyridin-3-yl-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 167768521
N-[[4-(dimethylamino)phenyl]methyl]-5-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10182818
N-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 5260694
N-[(4-phenylmethoxycyclohexa-1,5-dien-1-yl)methyl]-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 142124436

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide (CID 10204678) is N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is COc1ccc2c(c1)C(C(=O)N(Cc1ccc3c(c1)OCO3)c1ccc(C(C)C)cc1)CCC2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
The InChIKey is XIOAENBOKWLMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-19(2)21-8-11-23(12-9-21)30(17-20-7-14-27-28(15-20)34-18-33-27)29(31)25-6-4-5-22-10-13-24(32-3)16-26(22)25/h7-16,19,25H,4-6,17-18H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 10204678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).