bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate

C30H56N2O4 — CID 174659571

IUPACbis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate
SMILESCCN(CC)C(CCC1CCCCC1)OC(=O)CCC(=O)OC(CCC1CCCCC1)N(CC)CC
InChIInChI=1S/C30H56N2O4/c1-5-31(6-2)27(21-19-25-15-11-9-12-16-25)35-29(33)23-24-30(34)36-28(32(7-3)8-4)22-20-26-17-13-10-14-18-26/h25-28H,5-24H2,1-4H3
InChIKeyXKKCWYHBOIYIRR-UHFFFAOYSA-N
MW508.79 g/mol
LogP6.91
Rot. Bonds17

About bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate

bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate (PubChem CID 174659571) has the molecular formula C30H56N2O4 and a molecular weight of 508.79 g/mol. Its IUPAC name is bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate.

Molecular Properties

Compound Namebis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate
PubChem CID174659571
Molecular FormulaC30H56N2O4
Molecular Weight508.79 g/mol
Exact Mass508.42
IUPAC Namebis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate
SMILESCCN(CC)C(CCC1CCCCC1)OC(=O)CCC(=O)OC(CCC1CCCCC1)N(CC)CC
InChIInChI=1S/C30H56N2O4/c1-5-31(6-2)27(21-19-25-15-11-9-12-16-25)35-29(33)23-24-30(34)36-28(32(7-3)8-4)22-20-26-17-13-10-14-18-26/h25-28H,5-24H2,1-4H3
InChIKeyXKKCWYHBOIYIRR-UHFFFAOYSA-N
XLogP6.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
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CID 150785903
bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
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2-cyclopentylethyl butanoate
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acetyl 3-cyclohexylpropanoate
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[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
CID 178079300

Frequently Asked Questions

What is the IUPAC name of bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate?
The IUPAC name of bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate (CID 174659571) is bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate.
What is the SMILES notation for bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate?
The canonical SMILES for bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate is CCN(CC)C(CCC1CCCCC1)OC(=O)CCC(=O)OC(CCC1CCCCC1)N(CC)CC.
What is the InChIKey of bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate?
The InChIKey is XKKCWYHBOIYIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O4/c1-5-31(6-2)27(21-19-25-15-11-9-12-16-25)35-29(33)23-24-30(34)36-28(32(7-3)8-4)22-20-26-17-13-10-14-18-26/h25-28H,5-24H2,1-4H3.
What are the key properties of bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate?
bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate has a molecular weight of 508.79 g/mol, XLogP of 6.91, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate is sourced from PubChem (CID 174659571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).