1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide

C24H32ClN3 — CID 142077405

IUPAC1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide
SMILESC=C(CCCc1cccc(C(=C)C)c1)N/N=C(\C)N.Cc1cc(C)cc(Cl)c1
InChIInChI=1S/C16H23N3.C8H9Cl/c1-12(2)16-10-6-9-15(11-16)8-5-7-13(3)18-19-14(4)17;1-6-3-7(2)5-8(9)4-6/h6,9-11,18H,1,3,5,7-8H2,2,4H3,(H2,17,19);3-5H,1-2H3
InChIKeyXBZYFWOYPVMWSD-UHFFFAOYSA-N
MW397.99 g/mol
LogP6.39
Rot. Bonds7

About 1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide

1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide (PubChem CID 142077405) has the molecular formula C24H32ClN3 and a molecular weight of 397.99 g/mol. Its IUPAC name is 1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide.

Molecular Properties

Compound Name1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide
PubChem CID142077405
Molecular FormulaC24H32ClN3
Molecular Weight397.99 g/mol
Exact Mass397.23
IUPAC Name1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide
SMILESC=C(CCCc1cccc(C(=C)C)c1)N/N=C(\C)N.Cc1cc(C)cc(Cl)c1
InChIInChI=1S/C16H23N3.C8H9Cl/c1-12(2)16-10-6-9-15(11-16)8-5-7-13(3)18-19-14(4)17;1-6-3-7(2)5-8(9)4-6/h6,9-11,18H,1,3,5,7-8H2,2,4H3,(H2,17,19);3-5H,1-2H3
InChIKeyXBZYFWOYPVMWSD-UHFFFAOYSA-N
XLogP6.39
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.99
LogP ≤ 56.39
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-isocyanatopropyl)-3-prop-1-en-2-ylbenzene
CID 87893878
1-prop-1-en-2-yl-3-propylbenzene
CID 22486655
3-(3-chloro-5-prop-1-en-2-ylphenyl)propan-1-amine
CID 117299694
2,4-dichloro-1-[(3-prop-1-en-2-ylphenyl)methyl]benzene
CID 155153874
1-ethyl-3-prop-1-en-2-ylbenzene
CID 14178225
ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
CID 12932093
3-(3-chlorophenyl)-1-(3,5-dimethylphenyl)propan-1-one
CID 24726042
[(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea
CID 5380292
5-(3-acetylphenyl)pentan-2-one
CID 11052734
1-[3-(3-bromopropyl)phenyl]ethenamine
CID 70223781
1-[2,2-bis(3-methylphenyl)propyl]-3-prop-1-en-2-ylbenzene
CID 143472200
2,6-dimethylhepta-2,5-diene;1-prop-1-en-2-yl-2-[4-(3-prop-1-en-2-ylphenyl)but-1-en-2-yl]benzene
CID 143636343

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide?
The IUPAC name of 1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide (CID 142077405) is 1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide.
What is the SMILES notation for 1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide?
The canonical SMILES for 1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide is C=C(CCCc1cccc(C(=C)C)c1)N/N=C(\C)N.Cc1cc(C)cc(Cl)c1.
What is the InChIKey of 1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide?
The InChIKey is XBZYFWOYPVMWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3.C8H9Cl/c1-12(2)16-10-6-9-15(11-16)8-5-7-13(3)18-19-14(4)17;1-6-3-7(2)5-8(9)4-6/h6,9-11,18H,1,3,5,7-8H2,2,4H3,(H2,17,19);3-5H,1-2H3.
What are the key properties of 1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide?
1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide has a molecular weight of 397.99 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,5-dimethylbenzene;N'-[5-(3-prop-1-en-2-ylphenyl)pent-1-en-2-ylamino]ethanimidamide is sourced from PubChem (CID 142077405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).