(1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine

C18H20ClN3O — CID 134447582

IUPAC(1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine
SMILESCOc1ncc(CC(/C=C(/C)N)=C/N)cc1-c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O/c1-12(21)6-13(10-20)7-14-8-17(18(23-2)22-11-14)15-4-3-5-16(19)9-15/h3-6,8-11H,7,20-21H2,1-2H3/b12-6-,13-10+
InChIKeyTUVONYAPLDHRNI-DLAMJYEASA-N
MW329.83 g/mol
LogP3.66
Rot. Bonds5

About (1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine

(1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine (PubChem CID 134447582) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is (1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine
PubChem CID134447582
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name(1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine
SMILESCOc1ncc(CC(/C=C(/C)N)=C/N)cc1-c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O/c1-12(21)6-13(10-20)7-14-8-17(18(23-2)22-11-14)15-4-3-5-16(19)9-15/h3-6,8-11H,7,20-21H2,1-2H3/b12-6-,13-10+
InChIKeyTUVONYAPLDHRNI-DLAMJYEASA-N
XLogP3.66
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine (CID 134447582) is (1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine is COc1ncc(CC(/C=C(/C)N)=C/N)cc1-c1cccc(Cl)c1.
What is the InChIKey of (1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine?
The InChIKey is TUVONYAPLDHRNI-DLAMJYEASA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-12(21)6-13(10-20)7-14-8-17(18(23-2)22-11-14)15-4-3-5-16(19)9-15/h3-6,8-11H,7,20-21H2,1-2H3/b12-6-,13-10+.
What are the key properties of (1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine?
(1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine has a molecular weight of 329.83 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine is sourced from PubChem (CID 134447582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).