[1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid

C23H37N3O4 — CID 123645296

IUPAC[1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid
SMILESCCCCCCCCc1ccc(C(=O)NC(COC(C)(C)C)C(N)=NC(=O)O)cc1
InChIInChI=1S/C23H37N3O4/c1-5-6-7-8-9-10-11-17-12-14-18(15-13-17)21(27)25-19(16-30-23(2,3)4)20(24)26-22(28)29/h12-15,19H,5-11,16H2,1-4H3,(H2,24,26)(H,25,27)(H,28,29)
InChIKeyAHYXHGVASUCMAB-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.54
Rot. Bonds12

About [1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid

[1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid (PubChem CID 123645296) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is [1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid.

Molecular Properties

Compound Name[1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid
PubChem CID123645296
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name[1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid
SMILESCCCCCCCCc1ccc(C(=O)NC(COC(C)(C)C)C(N)=NC(=O)O)cc1
InChIInChI=1S/C23H37N3O4/c1-5-6-7-8-9-10-11-17-12-14-18(15-13-17)21(27)25-19(16-30-23(2,3)4)20(24)26-22(28)29/h12-15,19H,5-11,16H2,1-4H3,(H2,24,26)(H,25,27)(H,28,29)
InChIKeyAHYXHGVASUCMAB-UHFFFAOYSA-N
XLogP4.54
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-heptyl-N-(1-phenylethyl)benzamide
CID 4027314
2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
CID 167119423
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride
CID 75170820
N-(1-amino-1-oxooctan-2-yl)-4-tert-butylbenzamide
CID 70883939
[(4-hexylbenzoyl)amino]thiourea
CID 86158248
4-octylbenzamide;hydrochloride
CID 131740255
N-tert-butyl-2-(4-heptylphenyl)acetamide
CID 161404255
N-(2-amino-2-iminoethyl)-4-octylbenzamide
CID 44544128
N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4-pentylbenzamide
CID 42703090
[(4-pentylbenzoyl)amino]thiourea
CID 2743438
1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid?
The IUPAC name of [1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid (CID 123645296) is [1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid.
What is the SMILES notation for [1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid?
The canonical SMILES for [1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid is CCCCCCCCc1ccc(C(=O)NC(COC(C)(C)C)C(N)=NC(=O)O)cc1.
What is the InChIKey of [1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid?
The InChIKey is AHYXHGVASUCMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-5-6-7-8-9-10-11-17-12-14-18(15-13-17)21(27)25-19(16-30-23(2,3)4)20(24)26-22(28)29/h12-15,19H,5-11,16H2,1-4H3,(H2,24,26)(H,25,27)(H,28,29).
What are the key properties of [1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid?
[1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid has a molecular weight of 419.57 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-octylbenzoyl)amino]propylidene]carbamic acid is sourced from PubChem (CID 123645296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).