ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate

C22H28N2O2 — CID 71745064

IUPACethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C22H28N2O2/c1-2-26-22(25)18-13-14-20(24-19-11-7-4-8-12-19)21(15-18)23-16-17-9-5-3-6-10-17/h3,5-6,9-10,13-15,19,23-24H,2,4,7-8,11-12,16H2,1H3
InChIKeyVHQAJFNLPQULSV-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.22
Rot. Bonds7

About ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate

ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate (PubChem CID 71745064) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
PubChem CID71745064
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nameethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C22H28N2O2/c1-2-26-22(25)18-13-14-20(24-19-11-7-4-8-12-19)21(15-18)23-16-17-9-5-3-6-10-17/h3,5-6,9-10,13-15,19,23-24H,2,4,7-8,11-12,16H2,1H3
InChIKeyVHQAJFNLPQULSV-UHFFFAOYSA-N
XLogP5.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate with MolForge

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Related Compounds

2-N-benzyl-1-N-cyclohexyl-4-methylbenzene-1,2-diamine
CID 178096856
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate
CID 68921791
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide
CID 146541535
methyl 4-(cyclohexylamino)-3-[(4-phenylmethoxybenzoyl)amino]benzoate
CID 22660798
ethyl 3-(benzylamino)-4-[(4-tert-butylcyclohexyl)amino]benzoate;ethyl 4-(cyclohexylamino)-3-(naphthalen-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-2-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-3-ylmethylamino)benzoate;ethyl 4-(cyclohexylamino)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(cyclohexylmethyl)-3-[[4-(hydroxymethyl)phenyl]methylamino]benzoate
CID 159132138
[2-[[3-(benzylamino)-4-(cyclohexylamino)phenyl]sulfonylamino]-3,3-dimethylbutyl] carbamate
CID 175075346
ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate
CID 130332687

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate?
The IUPAC name of ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate (CID 71745064) is ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate.
What is the SMILES notation for ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate?
The canonical SMILES for ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate is CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate?
The InChIKey is VHQAJFNLPQULSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-2-26-22(25)18-13-14-20(24-19-11-7-4-8-12-19)21(15-18)23-16-17-9-5-3-6-10-17/h3,5-6,9-10,13-15,19,23-24H,2,4,7-8,11-12,16H2,1H3.
What are the key properties of ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate?
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate has a molecular weight of 352.48 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate is sourced from PubChem (CID 71745064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).