(E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile

C19H22N4O2 — CID 143199007

IUPAC(E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C(=C/C#N)c2ccc(N(C)N)c(N)c2)ccc1OC
InChIInChI=1S/C19H22N4O2/c1-4-25-19-12-14(6-8-18(19)24-3)15(9-10-20)13-5-7-17(23(2)22)16(21)11-13/h5-9,11-12H,4,21-22H2,1-3H3/b15-9+
InChIKeyTZUAYVDBVZSGMB-OQLLNIDSSA-N
MW338.41 g/mol
LogP2.94
Rot. Bonds6

About (E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile

(E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 143199007) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
PubChem CID143199007
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(/C(=C/C#N)c2ccc(N(C)N)c(N)c2)ccc1OC
InChIInChI=1S/C19H22N4O2/c1-4-25-19-12-14(6-8-18(19)24-3)15(9-10-20)13-5-7-17(23(2)22)16(21)11-13/h5-9,11-12H,4,21-22H2,1-3H3/b15-9+
InChIKeyTZUAYVDBVZSGMB-OQLLNIDSSA-N
XLogP2.94
TPSA97.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-(3-amino-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 69204282
(Z)-3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 11558842
3-(3-ethoxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 69202696
3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)phenyl]prop-2-enenitrile
CID 70683081
[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-aminopropanoate
CID 11502933
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(3-pyrrol-1-ylphenyl)prop-2-enenitrile
CID 11544719
3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 54490093
(Z)-3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 69204300
[5-[(Z)-2-cyano-1-(3-ethoxy-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-amino-3-methylbutanoate;hydrochloride
CID 11684035
3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 69202478

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile (CID 143199007) is (E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile is CCOc1cc(/C(=C/C#N)c2ccc(N(C)N)c(N)c2)ccc1OC.
What is the InChIKey of (E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is TZUAYVDBVZSGMB-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-4-25-19-12-14(6-8-18(19)24-3)15(9-10-20)13-5-7-17(23(2)22)16(21)11-13/h5-9,11-12H,4,21-22H2,1-3H3/b15-9+.
What are the key properties of (E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile?
(E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 338.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-amino-4-[amino(methyl)amino]phenyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 143199007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).