4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide

C14H22N4O2 — CID 63890364

IUPAC4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide
SMILESCNC(=O)CCCN(CC(N)=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H22N4O2/c1-17-14(20)3-2-8-18(10-13(16)19)9-11-4-6-12(15)7-5-11/h4-7H,2-3,8-10,15H2,1H3,(H2,16,19)(H,17,20)
InChIKeyILAFBKMIGWJXQI-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.08
Rot. Bonds8

About 4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide

4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 63890364) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide
PubChem CID63890364
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide
SMILESCNC(=O)CCCN(CC(N)=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H22N4O2/c1-17-14(20)3-2-8-18(10-13(16)19)9-11-4-6-12(15)7-5-11/h4-7H,2-3,8-10,15H2,1H3,(H2,16,19)(H,17,20)
InChIKeyILAFBKMIGWJXQI-UHFFFAOYSA-N
XLogP0.08
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methyl-[2-(methylamino)-2-oxoethyl]amino]acetamide
CID 43384149
3-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 62628056
4-[(2-amino-2-oxoethyl)-ethylamino]-N-(4-aminophenyl)butanamide
CID 103101347
2-[(4-aminophenyl)methyl-[2-oxo-2-(propylamino)ethyl]amino]acetamide
CID 43461145
2-[(4-aminophenyl)methyl-(2-ethylsulfanylethyl)amino]acetamide
CID 113473702
2-[butyl-[[4-(2-hydrazinyl-2-oxoethyl)phenyl]methyl]amino]acetamide
CID 105351844
methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate
CID 43383874
2-[(4-aminophenyl)methyl-(2-propan-2-yloxyethyl)amino]acetamide
CID 61485337
2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide
CID 43459558
3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82326758
3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82326759
2-[(4-aminophenyl)methyl-(3-cyano-3-methylbutyl)amino]acetamide
CID 65253078

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide (CID 63890364) is 4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide is CNC(=O)CCCN(CC(N)=O)Cc1ccc(N)cc1.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is ILAFBKMIGWJXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-17-14(20)3-2-8-18(10-13(16)19)9-11-4-6-12(15)7-5-11/h4-7H,2-3,8-10,15H2,1H3,(H2,16,19)(H,17,20).
What are the key properties of 4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide?
4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 278.36 g/mol, XLogP of 0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 63890364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).