ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate

C24H30F2N4O4 — CID 139378186

IUPACethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate
SMILESCCOC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C24H30F2N4O4/c1-3-34-23(33)30-20(22(32)28-17-10-8-9-16(15-17)24(2,25)26)13-6-7-14-21(31)29-19-12-5-4-11-18(19)27/h4-5,8-12,15,20H,3,6-7,13-14,27H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyYTTJKSUAOSKQFV-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.63
Rot. Bonds11

About ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate

ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate (PubChem CID 139378186) has the molecular formula C24H30F2N4O4 and a molecular weight of 476.52 g/mol. Its IUPAC name is ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate
PubChem CID139378186
Molecular FormulaC24H30F2N4O4
Molecular Weight476.52 g/mol
Exact Mass476.22
IUPAC Nameethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate
SMILESCCOC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C24H30F2N4O4/c1-3-34-23(33)30-20(22(32)28-17-10-8-9-16(15-17)24(2,25)26)13-6-7-14-21(31)29-19-12-5-4-11-18(19)27/h4-5,8-12,15,20H,3,6-7,13-14,27H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyYTTJKSUAOSKQFV-UHFFFAOYSA-N
XLogP4.63
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate
CID 139377808
[7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
CID 139368334
[7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
CID 139368315
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
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid
CID 157433634
N-(2-aminophenyl)octadecanamide
CID 68839220
N-[3-(1,1-difluoroethyl)phenyl]-2-hydroxyacetamide
CID 126784306
N-(2-aminophenyl)acetamide;N-(2-aminophenyl)-6-methylheptanamide;2-methanidylpropane;vanadium(2+)
CID 163795898
tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate
CID 70890632
N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide
CID 45256999
N'-(2-aminophenyl)-N-(3-bromophenyl)-2-(3-ethyl-2-oxoimidazolidin-1-yl)heptanediamide
CID 139377832

Frequently Asked Questions

What is the IUPAC name of ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate?
The IUPAC name of ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate (CID 139378186) is ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate?
The canonical SMILES for ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate is CCOC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate?
The InChIKey is YTTJKSUAOSKQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O4/c1-3-34-23(33)30-20(22(32)28-17-10-8-9-16(15-17)24(2,25)26)13-6-7-14-21(31)29-19-12-5-4-11-18(19)27/h4-5,8-12,15,20H,3,6-7,13-14,27H2,1-2H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate?
ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate has a molecular weight of 476.52 g/mol, XLogP of 4.63, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate is sourced from PubChem (CID 139378186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).