(2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide

C18H19N3O2 — CID 58214815

IUPAC(2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide
SMILESCC/C(=C\c1ccccc1-c1cccc(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C18H19N3O2/c1-2-12(17(23)21-18(19)20)10-13-6-3-4-9-16(13)14-7-5-8-15(22)11-14/h3-11,22H,2H2,1H3,(H4,19,20,21,23)/b12-10+
InChIKeySELZMJKOCAOVPW-ZRDIBKRKSA-N
MW309.37 g/mol
LogP2.65
Rot. Bonds4

About (2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide

(2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide (PubChem CID 58214815) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide.

Molecular Properties

Compound Name(2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide
PubChem CID58214815
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide
SMILESCC/C(=C\c1ccccc1-c1cccc(O)c1)C(=O)N=C(N)N
InChIInChI=1S/C18H19N3O2/c1-2-12(17(23)21-18(19)20)10-13-6-3-4-9-16(13)14-7-5-8-15(22)11-14/h3-11,22H,2H2,1H3,(H4,19,20,21,23)/b12-10+
InChIKeySELZMJKOCAOVPW-ZRDIBKRKSA-N
XLogP2.65
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.65
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide?
The IUPAC name of (2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide (CID 58214815) is (2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide.
What is the SMILES notation for (2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide?
The canonical SMILES for (2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide is CC/C(=C\c1ccccc1-c1cccc(O)c1)C(=O)N=C(N)N.
What is the InChIKey of (2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide?
The InChIKey is SELZMJKOCAOVPW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-2-12(17(23)21-18(19)20)10-13-6-3-4-9-16(13)14-7-5-8-15(22)11-14/h3-11,22H,2H2,1H3,(H4,19,20,21,23)/b12-10+.
What are the key properties of (2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide?
(2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide has a molecular weight of 309.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(diaminomethylidene)-2-[[2-(3-hydroxyphenyl)phenyl]methylidene]butanamide is sourced from PubChem (CID 58214815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).