(1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane

C18H28ClN3 — CID 145074797

IUPAC(1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane
SMILESC/C(N)=C(C)/C(C)=C(\N)NC1(c2ccc(Cl)cc2)CC1.CC
InChIInChI=1S/C16H22ClN3.C2H6/c1-10(12(3)18)11(2)15(19)20-16(8-9-16)13-4-6-14(17)7-5-13;1-2/h4-7,20H,8-9,18-19H2,1-3H3;1-2H3/b12-10-,15-11+;
InChIKeyAQBKNPMVTPYMGW-IPBOBBAPSA-N
MW321.90 g/mol
LogP4.39
Rot. Bonds4

About (1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane

(1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane (PubChem CID 145074797) has the molecular formula C18H28ClN3 and a molecular weight of 321.90 g/mol. Its IUPAC name is (1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane.

Molecular Properties

Compound Name(1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane
PubChem CID145074797
Molecular FormulaC18H28ClN3
Molecular Weight321.90 g/mol
Exact Mass321.20
IUPAC Name(1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane
SMILESC/C(N)=C(C)/C(C)=C(\N)NC1(c2ccc(Cl)cc2)CC1.CC
InChIInChI=1S/C16H22ClN3.C2H6/c1-10(12(3)18)11(2)15(19)20-16(8-9-16)13-4-6-14(17)7-5-13;1-2/h4-7,20H,8-9,18-19H2,1-3H3;1-2H3/b12-10-,15-11+;
InChIKeyAQBKNPMVTPYMGW-IPBOBBAPSA-N
XLogP4.39
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.90
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)cyclopropyl]butanamide
CID 113091058
(2S)-2-(carbamoylamino)-N-[1-(4-chlorophenyl)cyclohexyl]propanamide
CID 95383338
1-[1-(4-chlorophenyl)cyclopropyl]-3-(3-methylbutyl)urea
CID 113215454
N-[1-(4-chlorophenyl)cyclopropyl]-2-methylbenzamide
CID 113091060
4-amino-N-[1-(4-chlorophenyl)cyclopentyl]butanamide
CID 119313669
N-[1-(4-chlorophenyl)cyclohexyl]-2-(methylamino)acetamide
CID 119764374
N-[1-(4-chlorophenyl)cyclopropyl]pyrrolidine-1-carboxamide
CID 110490806
1-[1-(4-chlorophenyl)cyclopropyl]-3-(2-methylphenyl)urea
CID 113215464
N-[1-(4-chlorophenyl)cyclopropyl]-3-methylbenzamide
CID 110441479
3-amino-N-[1-(4-chlorophenyl)cyclopentyl]cyclohexane-1-carboxamide
CID 119766559
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100765643
1-[1-(4-chlorophenyl)cyclopropyl]-3-[2-(dimethylamino)ethyl]urea
CID 113215393

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane?
The IUPAC name of (1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane (CID 145074797) is (1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane.
What is the SMILES notation for (1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane?
The canonical SMILES for (1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane is C/C(N)=C(C)/C(C)=C(\N)NC1(c2ccc(Cl)cc2)CC1.CC.
What is the InChIKey of (1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane?
The InChIKey is AQBKNPMVTPYMGW-IPBOBBAPSA-N. The full InChI is InChI=1S/C16H22ClN3.C2H6/c1-10(12(3)18)11(2)15(19)20-16(8-9-16)13-4-6-14(17)7-5-13;1-2/h4-7,20H,8-9,18-19H2,1-3H3;1-2H3/b12-10-,15-11+;.
What are the key properties of (1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane?
(1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane has a molecular weight of 321.90 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-N'-[1-(4-chlorophenyl)cyclopropyl]-2,3-dimethylpenta-1,3-diene-1,1,4-triamine;ethane is sourced from PubChem (CID 145074797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).