(E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide

C17H17N3O2 — CID 84549562

IUPAC(E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESNC(N)=NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17N3O2/c18-17(19)20-16(21)11-8-13-6-9-15(10-7-13)22-12-14-4-2-1-3-5-14/h1-11H,12H2,(H4,18,19,20,21)/b11-8+
InChIKeyGBVALXVXCGJKTR-DHZHZOJOSA-N
MW295.34 g/mol
LogP2.08
Rot. Bonds5

About (E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide

(E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 84549562) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID84549562
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESNC(N)=NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17N3O2/c18-17(19)20-16(21)11-8-13-6-9-15(10-7-13)22-12-14-4-2-1-3-5-14/h1-11H,12H2,(H4,18,19,20,21)/b11-8+
InChIKeyGBVALXVXCGJKTR-DHZHZOJOSA-N
XLogP2.08
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 175884852
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
(E)-1-[2,6-bis(phenylmethoxy)phenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10578039
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
(E)-N-hydroxy-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 14545026
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 22476623
(2-phenylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175177

Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide (CID 84549562) is (E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide is NC(N)=NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is GBVALXVXCGJKTR-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H17N3O2/c18-17(19)20-16(21)11-8-13-6-9-15(10-7-13)22-12-14-4-2-1-3-5-14/h1-11H,12H2,(H4,18,19,20,21)/b11-8+.
What are the key properties of (E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
(E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 295.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 84549562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).