4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid

C20H31N3O4 — CID 91585765

IUPAC4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid
SMILESCN(CCCCCCCC(=O)Nc1ccc(C(N)=O)cc1)CCCC(=O)O
InChIInChI=1S/C20H31N3O4/c1-23(15-7-9-19(25)26)14-6-4-2-3-5-8-18(24)22-17-12-10-16(11-13-17)20(21)27/h10-13H,2-9,14-15H2,1H3,(H2,21,27)(H,22,24)(H,25,26)
InChIKeyGKDZYGVQCPRUBM-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.86
Rot. Bonds14

About 4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid

4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid (PubChem CID 91585765) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid
PubChem CID91585765
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid
SMILESCN(CCCCCCCC(=O)Nc1ccc(C(N)=O)cc1)CCCC(=O)O
InChIInChI=1S/C20H31N3O4/c1-23(15-7-9-19(25)26)14-6-4-2-3-5-8-18(24)22-17-12-10-16(11-13-17)20(21)27/h10-13H,2-9,14-15H2,1H3,(H2,21,27)(H,22,24)(H,25,26)
InChIKeyGKDZYGVQCPRUBM-UHFFFAOYSA-N
XLogP2.86
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-aminohexanoylamino)benzamide
CID 24702559
4-[(4-carbamoylphenyl)methyl-methylamino]butanoic acid
CID 55005830
3-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 60987692
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
4-(4-hydroxybutanoylamino)benzamide
CID 79203349
7-(4-fluoroanilino)-7-oxoheptanoic acid
CID 68559650
4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]-N-phenylbutanamide
CID 142203180
N-(4-carbamothioylphenyl)-4-[cyclopropylmethyl(methyl)amino]butanamide
CID 60984633
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
CID 61185640
8-(4-hydroxyanilino)-8-oxooctanoic acid
CID 59835382
tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate
CID 58024758

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid (CID 91585765) is 4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid is CN(CCCCCCCC(=O)Nc1ccc(C(N)=O)cc1)CCCC(=O)O.
What is the InChIKey of 4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid?
The InChIKey is GKDZYGVQCPRUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-23(15-7-9-19(25)26)14-6-4-2-3-5-8-18(24)22-17-12-10-16(11-13-17)20(21)27/h10-13H,2-9,14-15H2,1H3,(H2,21,27)(H,22,24)(H,25,26).
What are the key properties of 4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid?
4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid has a molecular weight of 377.49 g/mol, XLogP of 2.86, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(4-carbamoylanilino)-8-oxooctyl]-methylamino]butanoic acid is sourced from PubChem (CID 91585765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).