2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate

C18H17N3O3 — CID 90065998

IUPAC2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate
SMILESN#COc1ccc(/C=C/C(=O)OCCc2cc(N)cc(N)c2)cc1
InChIInChI=1S/C18H17N3O3/c19-12-24-17-4-1-13(2-5-17)3-6-18(22)23-8-7-14-9-15(20)11-16(21)10-14/h1-6,9-11H,7-8,20-21H2/b6-3+
InChIKeyIGHCNLATHPRRFK-ZZXKWVIFSA-N
MW323.35 g/mol
LogP2.51
Rot. Bonds6

About 2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate

2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate (PubChem CID 90065998) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate
PubChem CID90065998
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate
SMILESN#COc1ccc(/C=C/C(=O)OCCc2cc(N)cc(N)c2)cc1
InChIInChI=1S/C18H17N3O3/c19-12-24-17-4-1-13(2-5-17)3-6-18(22)23-8-7-14-9-15(20)11-16(21)10-14/h1-6,9-11H,7-8,20-21H2/b6-3+
InChIKeyIGHCNLATHPRRFK-ZZXKWVIFSA-N
XLogP2.51
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-diaminophenyl)ethyl (E)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 144577579
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91306984
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 144577578
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68613127
[4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 90381568
1-O-[2-(3,5-diaminophenyl)ethyl] 4-O-[4-[4-(4-propylphenyl)phenyl]phenyl] (Z)-but-2-enedioate
CID 118566208
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 77222227
[4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate
CID 90065988
[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 77222106
2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
CID 138558211
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87260394

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate?
The IUPAC name of 2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate (CID 90065998) is 2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate.
What is the SMILES notation for 2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate?
The canonical SMILES for 2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate is N#COc1ccc(/C=C/C(=O)OCCc2cc(N)cc(N)c2)cc1.
What is the InChIKey of 2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate?
The InChIKey is IGHCNLATHPRRFK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-12-24-17-4-1-13(2-5-17)3-6-18(22)23-8-7-14-9-15(20)11-16(21)10-14/h1-6,9-11H,7-8,20-21H2/b6-3+.
What are the key properties of 2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate?
2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate has a molecular weight of 323.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate is sourced from PubChem (CID 90065998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).