1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine

C30H43ClN2 — CID 57208155

IUPAC1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine
SMILESCC=CCN(CCC)C1(c2ccc(Cl)cc2)CCC(N(CCC)c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C30H43ClN2/c1-6-9-20-32(18-7-2)30(26-10-12-27(31)13-11-26)16-14-28(15-17-30)33(19-8-3)29-22-24(4)21-25(5)23-29/h6,9-13,21-23,28H,7-8,14-20H2,1-5H3
InChIKeyUSVNBXIOAJGDIY-UHFFFAOYSA-N
MW467.14 g/mol
LogP8.30
Rot. Bonds10

About 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine

1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine (PubChem CID 57208155) has the molecular formula C30H43ClN2 and a molecular weight of 467.14 g/mol. Its IUPAC name is 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine
PubChem CID57208155
Molecular FormulaC30H43ClN2
Molecular Weight467.14 g/mol
Exact Mass466.31
IUPAC Name1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine
SMILESCC=CCN(CCC)C1(c2ccc(Cl)cc2)CCC(N(CCC)c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C30H43ClN2/c1-6-9-20-32(18-7-2)30(26-10-12-27(31)13-11-26)16-14-28(15-17-30)33(19-8-3)29-22-24(4)21-25(5)23-29/h6,9-13,21-23,28H,7-8,14-20H2,1-5H3
InChIKeyUSVNBXIOAJGDIY-UHFFFAOYSA-N
XLogP8.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.14
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine (CID 57208155) is 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine is CC=CCN(CCC)C1(c2ccc(Cl)cc2)CCC(N(CCC)c2cc(C)cc(C)c2)CC1.
What is the InChIKey of 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine?
The InChIKey is USVNBXIOAJGDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN2/c1-6-9-20-32(18-7-2)30(26-10-12-27(31)13-11-26)16-14-28(15-17-30)33(19-8-3)29-22-24(4)21-25(5)23-29/h6,9-13,21-23,28H,7-8,14-20H2,1-5H3.
What are the key properties of 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine?
1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine has a molecular weight of 467.14 g/mol, XLogP of 8.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-but-2-enyl-1-(4-chlorophenyl)-4-N-(3,5-dimethylphenyl)-1-N,4-N-dipropylcyclohexane-1,4-diamine is sourced from PubChem (CID 57208155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).