1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine

C18H24ClN3 — CID 91153770

IUPAC1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine
SMILESC=C/C(=N\C)C(=CC)/C(=N\CCCC)N1C=C(Cl)C=CC1=C
InChIInChI=1S/C18H24ClN3/c1-6-9-12-21-18(16(7-2)17(8-3)20-5)22-13-15(19)11-10-14(22)4/h7-8,10-11,13H,3-4,6,9,12H2,1-2,5H3/b16-7?,20-17+,21-18+
InChIKeyMZCSWEADYADZQX-SNJYODCASA-N
MW317.86 g/mol
LogP4.85
Rot. Bonds6

About 1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine

1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine (PubChem CID 91153770) has the molecular formula C18H24ClN3 and a molecular weight of 317.86 g/mol. Its IUPAC name is 1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine.

Molecular Properties

Compound Name1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine
PubChem CID91153770
Molecular FormulaC18H24ClN3
Molecular Weight317.86 g/mol
Exact Mass317.17
IUPAC Name1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine
SMILESC=C/C(=N\C)C(=CC)/C(=N\CCCC)N1C=C(Cl)C=CC1=C
InChIInChI=1S/C18H24ClN3/c1-6-9-12-21-18(16(7-2)17(8-3)20-5)22-13-15(19)11-10-14(22)4/h7-8,10-11,13H,3-4,6,9,12H2,1-2,5H3/b16-7?,20-17+,21-18+
InChIKeyMZCSWEADYADZQX-SNJYODCASA-N
XLogP4.85
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine
CID 90084228
N-methyl-1-(5-methyl-2-methylidene-1-pyridinyl)propan-1-imine
CID 130374044
3,5-bis[(1Z)-buta-1,3-dienyl]-N,1,4,6-tetrakis(ethenyl)pyridin-2-imine
CID 134387420
3,6-bis[(1Z)-buta-1,3-dienyl]-N,1,4,5-tetrakis(ethenyl)pyridin-2-imine
CID 134420160
3-[(1Z)-buta-1,3-dienyl]-N,1,5-tris(ethenyl)-4-methyl-6-[(Z)-prop-1-enyl]pyridin-2-imine
CID 134557797
6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine
CID 137257105
6-chloro-N-[(E)-hex-2-en-2-yl]-3-methyl-2-propylpyrimidin-4-imine
CID 138653789
(5E)-3-(azet-2-yl)-5-(1-chloropropylidene)-4-methyl-6-propan-2-ylidene-2-propyl-4H-pyrimidine
CID 139564562
N-[[(1E,6Z)-cycloocta-1,4,6-trien-1-yl]methyl]-1-ethenyl-6-methylpyridin-2-imine;ethane
CID 143904574
ethane;3-methylidene-N-[(Z)-prop-1-enyl]-1,5-dipropylpyrrol-2-imine
CID 144801076
1-methyl-3-[(5Z,7Z)-3-methyl-9-methylidene-4H-1,3-diazonin-2-yl]-8aH-quinoline
CID 146359404
3-ethyl-2,8-dimethyl-4H-pyrido[1,2-a]pyrimidine;dihydrochloride
CID 160045444

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine?
The IUPAC name of 1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine (CID 91153770) is 1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine.
What is the SMILES notation for 1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine?
The canonical SMILES for 1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine is C=C/C(=N\C)C(=CC)/C(=N\CCCC)N1C=C(Cl)C=CC1=C.
What is the InChIKey of 1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine?
The InChIKey is MZCSWEADYADZQX-SNJYODCASA-N. The full InChI is InChI=1S/C18H24ClN3/c1-6-9-12-21-18(16(7-2)17(8-3)20-5)22-13-15(19)11-10-14(22)4/h7-8,10-11,13H,3-4,6,9,12H2,1-2,5H3/b16-7?,20-17+,21-18+.
What are the key properties of 1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine?
1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine has a molecular weight of 317.86 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine is sourced from PubChem (CID 91153770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).