2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C24H46N2O6 — CID 67181830

IUPAC2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCOCCOC(=O)NCC1(C)CC(NC(=O)OCCOCCCC)CC(C)(C)C1
InChIInChI=1S/C24H46N2O6/c1-6-8-10-29-12-14-31-21(27)25-19-24(5)17-20(16-23(3,4)18-24)26-22(28)32-15-13-30-11-9-7-2/h20H,6-19H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyAEZZFAZWBAABSW-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.66
Rot. Bonds15

About 2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 67181830) has the molecular formula C24H46N2O6 and a molecular weight of 458.64 g/mol. Its IUPAC name is 2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID67181830
Molecular FormulaC24H46N2O6
Molecular Weight458.64 g/mol
Exact Mass458.34
IUPAC Name2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCOCCOC(=O)NCC1(C)CC(NC(=O)OCCOCCCC)CC(C)(C)C1
InChIInChI=1S/C24H46N2O6/c1-6-8-10-29-12-14-31-21(27)25-19-24(5)17-20(16-23(3,4)18-24)26-22(28)32-15-13-30-11-9-7-2/h20H,6-19H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyAEZZFAZWBAABSW-UHFFFAOYSA-N
XLogP4.66
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 67181830) is 2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCOCCOC(=O)NCC1(C)CC(NC(=O)OCCOCCCC)CC(C)(C)C1.
What is the InChIKey of 2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is AEZZFAZWBAABSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O6/c1-6-8-10-29-12-14-31-21(27)25-19-24(5)17-20(16-23(3,4)18-24)26-22(28)32-15-13-30-11-9-7-2/h20H,6-19H2,1-5H3,(H,25,27)(H,26,28).
What are the key properties of 2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 458.64 g/mol, XLogP of 4.66, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 67181830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).