4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine

C26H49N3O — CID 129101262

IUPAC4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine
SMILES[H]/N=C(C(=N/C(C)(C)CCOC(C)(C)CC(C)(C)N)/C1CCCCC1)\C1CCCCC1
InChIInChI=1S/C26H49N3O/c1-24(2,28)19-26(5,6)30-18-17-25(3,4)29-23(21-15-11-8-12-16-21)22(27)20-13-9-7-10-14-20/h20-21,27H,7-19,28H2,1-6H3/b27-22+,29-23+
InChIKeyGQOXFIIOKQQULJ-VAEXLCAJSA-N
MW419.70 g/mol
LogP6.70
Rot. Bonds10

About 4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine

4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine (PubChem CID 129101262) has the molecular formula C26H49N3O and a molecular weight of 419.70 g/mol. Its IUPAC name is 4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine
PubChem CID129101262
Molecular FormulaC26H49N3O
Molecular Weight419.70 g/mol
Exact Mass419.39
IUPAC Name4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine
SMILES[H]/N=C(C(=N/C(C)(C)CCOC(C)(C)CC(C)(C)N)/C1CCCCC1)\C1CCCCC1
InChIInChI=1S/C26H49N3O/c1-24(2,28)19-26(5,6)30-18-17-25(3,4)29-23(21-15-11-8-12-16-21)22(27)20-13-9-7-10-14-20/h20-21,27H,7-19,28H2,1-6H3/b27-22+,29-23+
InChIKeyGQOXFIIOKQQULJ-VAEXLCAJSA-N
XLogP6.70
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of 4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine (CID 129101262) is 4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for 4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for 4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine is [H]/N=C(C(=N/C(C)(C)CCOC(C)(C)CC(C)(C)N)/C1CCCCC1)\C1CCCCC1.
What is the InChIKey of 4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is GQOXFIIOKQQULJ-VAEXLCAJSA-N. The full InChI is InChI=1S/C26H49N3O/c1-24(2,28)19-26(5,6)30-18-17-25(3,4)29-23(21-15-11-8-12-16-21)22(27)20-13-9-7-10-14-20/h20-21,27H,7-19,28H2,1-6H3/b27-22+,29-23+.
What are the key properties of 4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine?
4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 419.70 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1,2-dicyclohexyl-2-iminoethylidene)amino]-3-methylbutoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 129101262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).