N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride

C21H27ClN2O3 — CID 119419812

IUPACN-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride
SMILESCOc1ccc(NC(=O)CCC(=O)c2ccc(CC(C)C)cc2)cc1N.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-14(2)12-15-4-6-16(7-5-15)19(24)9-11-21(25)23-17-8-10-20(26-3)18(22)13-17;/h4-8,10,13-14H,9,11-12,22H2,1-3H3,(H,23,25);1H
InChIKeyFKRGLEIYCMXVTP-UHFFFAOYSA-N
MW390.91 g/mol
LogP4.50
Rot. Bonds8

About N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride

N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride (PubChem CID 119419812) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride
PubChem CID119419812
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC NameN-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride
SMILESCOc1ccc(NC(=O)CCC(=O)c2ccc(CC(C)C)cc2)cc1N.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-14(2)12-15-4-6-16(7-5-15)19(24)9-11-21(25)23-17-8-10-20(26-3)18(22)13-17;/h4-8,10,13-14H,9,11-12,22H2,1-3H3,(H,23,25);1H
InChIKeyFKRGLEIYCMXVTP-UHFFFAOYSA-N
XLogP4.50
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methoxyphenyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 119419435
N-(3-amino-4-methoxyphenyl)-4-(4-methoxyphenyl)butanamide
CID 119418954
N-(3-amino-4-methoxyphenyl)-3,4-dimethylpentanamide
CID 119420495
N,N-dimethyl-3-[[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]benzamide
CID 39295648
3-[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690042
N-(3-amino-4-methoxyphenyl)octanamide
CID 43599945
N-(3-amino-4-methoxyphenyl)-4-ethylbenzamide
CID 43599944
N-(3-amino-4-methoxyphenyl)octadecanamide
CID 11361725
N-(3-amino-4-methoxyphenyl)-3-ethyl-4-methylpentanamide;hydrochloride
CID 119419024
N-(3-amino-4-methoxyphenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 67315900
N-(3-amino-4-methoxyphenyl)-3-(4-ethoxyphenyl)propanamide
CID 119419441
N-(3-amino-4-methoxyphenyl)-4-methylsulfonylbutanamide
CID 119420511

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride (CID 119419812) is N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride is COc1ccc(NC(=O)CCC(=O)c2ccc(CC(C)C)cc2)cc1N.Cl.
What is the InChIKey of N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride?
The InChIKey is FKRGLEIYCMXVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-14(2)12-15-4-6-16(7-5-15)19(24)9-11-21(25)23-17-8-10-20(26-3)18(22)13-17;/h4-8,10,13-14H,9,11-12,22H2,1-3H3,(H,23,25);1H.
What are the key properties of N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride?
N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride is sourced from PubChem (CID 119419812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).