N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide

C35H35NO3 — CID 42697713

IUPACN-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide
SMILESCCC(C(=O)N(CCc1ccc(OC)c(OC)c1)Cc1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C35H35NO3/c1-4-29(26-12-6-5-7-13-26)35(37)36(21-20-25-18-19-33(38-2)34(22-25)39-3)24-32-30-16-10-8-14-27(30)23-28-15-9-11-17-31(28)32/h5-19,22-23,29H,4,20-21,24H2,1-3H3
InChIKeyGYIPQEKPMOUZGN-UHFFFAOYSA-N
MW517.67 g/mol
LogP7.78
Rot. Bonds10

About N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide

N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide (PubChem CID 42697713) has the molecular formula C35H35NO3 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide
PubChem CID42697713
Molecular FormulaC35H35NO3
Molecular Weight517.67 g/mol
Exact Mass517.26
IUPAC NameN-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide
SMILESCCC(C(=O)N(CCc1ccc(OC)c(OC)c1)Cc1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C35H35NO3/c1-4-29(26-12-6-5-7-13-26)35(37)36(21-20-25-18-19-33(38-2)34(22-25)39-3)24-32-30-16-10-8-14-27(30)23-28-15-9-11-17-31(28)32/h5-19,22-23,29H,4,20-21,24H2,1-3H3
InChIKeyGYIPQEKPMOUZGN-UHFFFAOYSA-N
XLogP7.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-phenylpentanamide
CID 55383274
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811570
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(9-ethylcarbazol-3-yl)methyl]-3-methylbutanamide
CID 42704197
2-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-benzyl-N-ethylacetamide
CID 113165331
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-naphthalen-1-yloxybutanamide
CID 132763303
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-1-phenylethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 165389446
1-(anthracen-9-ylmethyl)-3-(3-methoxyphenyl)-1-(2-phenylethyl)urea
CID 3297746
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid
CID 57178217
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,2-diphenylacetate
CID 2520755
(2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
CID 11793595
2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid
CID 88769890
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-diphenylacetamide
CID 3574890

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide?
The IUPAC name of N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide (CID 42697713) is N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide.
What is the SMILES notation for N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide?
The canonical SMILES for N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide is CCC(C(=O)N(CCc1ccc(OC)c(OC)c1)Cc1c2ccccc2cc2ccccc12)c1ccccc1.
What is the InChIKey of N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide?
The InChIKey is GYIPQEKPMOUZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO3/c1-4-29(26-12-6-5-7-13-26)35(37)36(21-20-25-18-19-33(38-2)34(22-25)39-3)24-32-30-16-10-8-14-27(30)23-28-15-9-11-17-31(28)32/h5-19,22-23,29H,4,20-21,24H2,1-3H3.
What are the key properties of N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide?
N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide has a molecular weight of 517.67 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanamide is sourced from PubChem (CID 42697713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).