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

C22H27BrN4O4 — CID 139377808

IUPACethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate
SMILESCCOC(=O)NC(CCCCC(=O)Nc1cccc(Br)c1)C(=O)Nc1ccccc1N
InChIInChI=1S/C22H27BrN4O4/c1-2-31-22(30)27-19(21(29)26-18-11-4-3-10-17(18)24)12-5-6-13-20(28)25-16-9-7-8-15(23)14-16/h3-4,7-11,14,19H,2,5-6,12-13,24H2,1H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyAXHJXFCOYLBZDQ-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.28
Rot. Bonds10

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

ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate (PubChem CID 139377808) has the molecular formula C22H27BrN4O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate
PubChem CID139377808
Molecular FormulaC22H27BrN4O4
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Nameethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate
SMILESCCOC(=O)NC(CCCCC(=O)Nc1cccc(Br)c1)C(=O)Nc1ccccc1N
InChIInChI=1S/C22H27BrN4O4/c1-2-31-22(30)27-19(21(29)26-18-11-4-3-10-17(18)24)12-5-6-13-20(28)25-16-9-7-8-15(23)14-16/h3-4,7-11,14,19H,2,5-6,12-13,24H2,1H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyAXHJXFCOYLBZDQ-UHFFFAOYSA-N
XLogP4.28
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.28
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'}

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Related Compounds

ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate
CID 139378186
[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
N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide
CID 91971301
N'-(2-aminophenyl)-N-(3-bromophenyl)-2-(3-ethyl-2-oxoimidazolidin-1-yl)heptanediamide
CID 139377832
N-(3-bromophenyl)heptanamide
CID 4596383
7-amino-N-(3-bromophenyl)heptanamide;hydrochloride
CID 119670373
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
N-(3-bromophenyl)-2-(2-butoxyanilino)acetamide
CID 54827782
N-(2-aminophenyl)acetamide;N-(2-aminophenyl)-6-methylheptanamide;2-methanidylpropane;vanadium(2+)
CID 163795898
N-(2-aminophenyl)octadecanamide
CID 68839220
N-[2-(3-bromoanilino)-2-oxoethyl]propanamide
CID 113000509

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate (CID 139377808) is ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate is CCOC(=O)NC(CCCCC(=O)Nc1cccc(Br)c1)C(=O)Nc1ccccc1N.
What is the InChIKey of ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate?
The InChIKey is AXHJXFCOYLBZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O4/c1-2-31-22(30)27-19(21(29)26-18-11-4-3-10-17(18)24)12-5-6-13-20(28)25-16-9-7-8-15(23)14-16/h3-4,7-11,14,19H,2,5-6,12-13,24H2,1H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate?
ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate has a molecular weight of 491.39 g/mol, XLogP of 4.28, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate is sourced from PubChem (CID 139377808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).