(E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile

C16H22N4O — CID 174199698

IUPAC(E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1c(N)cccc1/C=C(\C#N)N(N)C1CCCCC1
InChIInChI=1S/C16H22N4O/c1-21-16-12(6-5-9-15(16)18)10-14(11-17)20(19)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,18-19H2,1H3/b14-10+
InChIKeyXIWIGATUEITTIB-GXDHUFHOSA-N
MW286.38 g/mol
LogP2.65
Rot. Bonds4

About (E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile

(E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile (PubChem CID 174199698) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile
PubChem CID174199698
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1c(N)cccc1/C=C(\C#N)N(N)C1CCCCC1
InChIInChI=1S/C16H22N4O/c1-21-16-12(6-5-9-15(16)18)10-14(11-17)20(19)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,18-19H2,1H3/b14-10+
InChIKeyXIWIGATUEITTIB-GXDHUFHOSA-N
XLogP2.65
TPSA88.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile (CID 174199698) is (E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile is COc1c(N)cccc1/C=C(\C#N)N(N)C1CCCCC1.
What is the InChIKey of (E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile?
The InChIKey is XIWIGATUEITTIB-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H22N4O/c1-21-16-12(6-5-9-15(16)18)10-14(11-17)20(19)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,18-19H2,1H3/b14-10+.
What are the key properties of (E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile?
(E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile has a molecular weight of 286.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[amino(cyclohexyl)amino]-3-(3-amino-2-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 174199698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).