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

C22H28N4O5 — CID 139368334

IUPAC[7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
SMILESCCOc1cccc(NC(=O)C(CCCCC(=O)Nc2ccccc2N)NC(=O)O)c1
InChIInChI=1S/C22H28N4O5/c1-2-31-16-9-7-8-15(14-16)24-21(28)19(26-22(29)30)12-5-6-13-20(27)25-18-11-4-3-10-17(18)23/h3-4,7-11,14,19,26H,2,5-6,12-13,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)
InChIKeyGAYXPZIBEJISEP-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.44
Rot. Bonds11

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

[7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid (PubChem CID 139368334) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is [7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
PubChem CID139368334
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name[7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
SMILESCCOc1cccc(NC(=O)C(CCCCC(=O)Nc2ccccc2N)NC(=O)O)c1
InChIInChI=1S/C22H28N4O5/c1-2-31-16-9-7-8-15(14-16)24-21(28)19(26-22(29)30)12-5-6-13-20(27)25-18-11-4-3-10-17(18)23/h3-4,7-11,14,19,26H,2,5-6,12-13,23H2,1H3,(H,24,28)(H,25,27)(H,29,30)
InChIKeyGAYXPZIBEJISEP-UHFFFAOYSA-N
XLogP3.44
TPSA142.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.44
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-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
CID 139368315
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
6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810
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 7-(3-ethoxyanilino)-7-oxoheptanoate
CID 139378123
(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 90970724
2-anilino-N-(3-ethoxyphenyl)acetamide
CID 54810362
2-amino-N-(3-ethoxyphenyl)-3-phenylpropanamide
CID 60927036
ethyl N-[3-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]carbamate
CID 30011225
2-(2-ethoxyanilino)-N-(3-ethoxyphenyl)acetamide
CID 54817200
N-(2-aminophenyl)octadecanamide
CID 68839220

Frequently Asked Questions

What is the IUPAC name of [7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid?
The IUPAC name of [7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid (CID 139368334) is [7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid.
What is the SMILES notation for [7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid?
The canonical SMILES for [7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid is CCOc1cccc(NC(=O)C(CCCCC(=O)Nc2ccccc2N)NC(=O)O)c1.
What is the InChIKey of [7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid?
The InChIKey is GAYXPZIBEJISEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-2-31-16-9-7-8-15(14-16)24-21(28)19(26-22(29)30)12-5-6-13-20(27)25-18-11-4-3-10-17(18)23/h3-4,7-11,14,19,26H,2,5-6,12-13,23H2,1H3,(H,24,28)(H,25,27)(H,29,30).
What are the key properties of [7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid?
[7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid has a molecular weight of 428.49 g/mol, XLogP of 3.44, 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-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid is sourced from PubChem (CID 139368334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).