(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

C18H17N3O2 — CID 108820967

IUPAC(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\NCc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-23-17-10-6-5-9-16(17)21-18(22)15(11-19)13-20-12-14-7-3-2-4-8-14/h2-10,13,20H,12H2,1H3,(H,21,22)/b15-13-
InChIKeyJONLMGRUPXPVBN-SQFISAMPSA-N
MW307.35 g/mol
LogP2.83
Rot. Bonds6

About (Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 108820967) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID108820967
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\NCc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-23-17-10-6-5-9-16(17)21-18(22)15(11-19)13-20-12-14-7-3-2-4-8-14/h2-10,13,20H,12H2,1H3,(H,21,22)/b15-13-
InChIKeyJONLMGRUPXPVBN-SQFISAMPSA-N
XLogP2.83
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(benzylamino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855171
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821173
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821244
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821155
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108858352
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858412
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108820961
(Z)-2-cyano-3-(cyclopropylamino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821163
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855349
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858420

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (CID 108820967) is (Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C\NCc1ccccc1.
What is the InChIKey of (Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is JONLMGRUPXPVBN-SQFISAMPSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-23-17-10-6-5-9-16(17)21-18(22)15(11-19)13-20-12-14-7-3-2-4-8-14/h2-10,13,20H,12H2,1H3,(H,21,22)/b15-13-.
What are the key properties of (Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 307.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108820967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).