2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide

C21H27N3O3 — CID 119946012

IUPAC2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide
SMILESCCOc1ccc(C(C)NC(=O)CCCNC(=O)c2ccccc2N)cc1
InChIInChI=1S/C21H27N3O3/c1-3-27-17-12-10-16(11-13-17)15(2)24-20(25)9-6-14-23-21(26)18-7-4-5-8-19(18)22/h4-5,7-8,10-13,15H,3,6,9,14,22H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyQVCODYXACYEQAY-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.05
Rot. Bonds9

About 2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide

2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide (PubChem CID 119946012) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide
PubChem CID119946012
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide
SMILESCCOc1ccc(C(C)NC(=O)CCCNC(=O)c2ccccc2N)cc1
InChIInChI=1S/C21H27N3O3/c1-3-27-17-12-10-16(11-13-17)15(2)24-20(25)9-6-14-23-21(26)18-7-4-5-8-19(18)22/h4-5,7-8,10-13,15H,3,6,9,14,22H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyQVCODYXACYEQAY-UHFFFAOYSA-N
XLogP3.05
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide
CID 119345046
N-[2-[1-(4-ethoxyphenyl)ethylamino]-2-oxoethyl]-2-methylbenzamide
CID 51292786
ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride
CID 119944593
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylacetamide
CID 880798
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-pyridin-2-ylbutanamide
CID 95275156
N-[3-[1-(4-ethoxyphenyl)ethylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 134010279
N-[1-(4-ethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide
CID 51292726
3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride
CID 119821255
N-[1-(3-ethoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 119745540
2-[4-[(2-ethoxybenzoyl)amino]butanoylamino]-2-phenylacetic acid
CID 119113379
2-amino-N-(3-propan-2-yloxypropyl)benzamide
CID 61249223
2-(2-amino-2-oxoethoxy)-N-[1-(4-ethoxyphenyl)ethyl]benzamide
CID 24582222

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide?
The IUPAC name of 2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide (CID 119946012) is 2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for 2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide?
The canonical SMILES for 2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide is CCOc1ccc(C(C)NC(=O)CCCNC(=O)c2ccccc2N)cc1.
What is the InChIKey of 2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide?
The InChIKey is QVCODYXACYEQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-27-17-12-10-16(11-13-17)15(2)24-20(25)9-6-14-23-21(26)18-7-4-5-8-19(18)22/h4-5,7-8,10-13,15H,3,6,9,14,22H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide?
2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide has a molecular weight of 369.47 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 119946012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).