benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate

C23H30N2O2 — CID 174740331

IUPACbenzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C2CCCCC2)cc1.Nc1ccccc1N
InChIInChI=1S/C17H22O2.C6H8N2/c1-2-19-17(18)13-10-14-8-11-16(12-9-14)15-6-4-3-5-7-15;7-5-3-1-2-4-6(5)8/h8-13,15H,2-7H2,1H3;1-4H,7-8H2
InChIKeyGXBDQEFRJLFRGJ-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.16
Rot. Bonds4

About benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate

benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate (PubChem CID 174740331) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate
PubChem CID174740331
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Namebenzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C2CCCCC2)cc1.Nc1ccccc1N
InChIInChI=1S/C17H22O2.C6H8N2/c1-2-19-17(18)13-10-14-8-11-16(12-9-14)15-6-4-3-5-7-15;7-5-3-1-2-4-6(5)8/h8-13,15H,2-7H2,1H3;1-4H,7-8H2
InChIKeyGXBDQEFRJLFRGJ-UHFFFAOYSA-N
XLogP5.16
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6066141
ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate
CID 102045523
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
(E)-4-(4-cyclohexylphenyl)but-3-en-2-one
CID 124662300
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
[2-(4-cyclohexylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253502
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
ethyl 3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 169480970
6-[4-[(E)-3-[4-(4-cyclohexylphenoxy)butoxy]-3-oxoprop-1-enyl]phenoxy]hexyl 3,5-dimethylbenzoate
CID 143211190
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate?
The IUPAC name of benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate (CID 174740331) is benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate.
What is the SMILES notation for benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate?
The canonical SMILES for benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate is CCOC(=O)C=Cc1ccc(C2CCCCC2)cc1.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate?
The InChIKey is GXBDQEFRJLFRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2.C6H8N2/c1-2-19-17(18)13-10-14-8-11-16(12-9-14)15-6-4-3-5-7-15;7-5-3-1-2-4-6(5)8/h8-13,15H,2-7H2,1H3;1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate?
benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate has a molecular weight of 366.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate is sourced from PubChem (CID 174740331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).