[7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid

C23H28N4O5 — CID 139368315

IUPAC[7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
SMILESNc1ccccc1NC(=O)CCCCC(NC(=O)O)C(=O)Nc1cccc(OC2CC2)c1
InChIInChI=1S/C23H28N4O5/c24-18-8-1-2-9-19(18)26-21(28)11-4-3-10-20(27-23(30)31)22(29)25-15-6-5-7-17(14-15)32-16-12-13-16/h1-2,5-9,14,16,20,27H,3-4,10-13,24H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyNRXSOGUQTGUKEM-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.58
Rot. Bonds11

About [7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid

[7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid (PubChem CID 139368315) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is [7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
PubChem CID139368315
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name[7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
SMILESNc1ccccc1NC(=O)CCCCC(NC(=O)O)C(=O)Nc1cccc(OC2CC2)c1
InChIInChI=1S/C23H28N4O5/c24-18-8-1-2-9-19(18)26-21(28)11-4-3-10-20(27-23(30)31)22(29)25-15-6-5-7-17(14-15)32-16-12-13-16/h1-2,5-9,14,16,20,27H,3-4,10-13,24H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyNRXSOGUQTGUKEM-UHFFFAOYSA-N
XLogP3.58
TPSA142.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

[7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
CID 139368334
tert-butyl N-[2-[[7-(3-cyclopropyloxyanilino)-6-(ethoxycarbonylamino)-7-oxoheptanoyl]amino]phenyl]carbamate;3-cyclopropyloxyaniline;2-(ethoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid
CID 161131615
ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate
CID 139378186
ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate
CID 139377808
N-(2-aminophenyl)-7-oxo-7-phenylheptanamide
CID 155558642
(2S)-2-amino-N-(3-cyclopentyloxyphenyl)-3-phenylpropanamide;hydrochloride
CID 119284749
2-(cyclohexanecarbonylamino)-N'-hydroxy-N-phenyloctanediamide
CID 23557292
2-amino-N-(3-cyclopentyloxyphenyl)propanamide
CID 82044663
N-(3-cyclopentyloxyphenyl)-2-phenoxypropanamide
CID 46579795
N-(2-aminophenyl)acetamide;N-(2-aminophenyl)-6-methylheptanamide;2-methanidylpropane;vanadium(2+)
CID 163795898
N-(2-aminophenyl)octadecanamide
CID 68839220
N'-[4-[2-(2-aminoanilino)-2-oxoethyl]phenyl]-N-phenylhexanediamide
CID 134533298

Frequently Asked Questions

What is the IUPAC name of [7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid?
The IUPAC name of [7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid (CID 139368315) is [7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid.
What is the SMILES notation for [7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid?
The canonical SMILES for [7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid is Nc1ccccc1NC(=O)CCCCC(NC(=O)O)C(=O)Nc1cccc(OC2CC2)c1.
What is the InChIKey of [7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid?
The InChIKey is NRXSOGUQTGUKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c24-18-8-1-2-9-19(18)26-21(28)11-4-3-10-20(27-23(30)31)22(29)25-15-6-5-7-17(14-15)32-16-12-13-16/h1-2,5-9,14,16,20,27H,3-4,10-13,24H2,(H,25,29)(H,26,28)(H,30,31).
What are the key properties of [7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid?
[7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid has a molecular weight of 440.50 g/mol, XLogP of 3.58, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid is sourced from PubChem (CID 139368315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).