2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate

C28H46N2O3 — CID 71048576

IUPAC2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate
SMILESCCCCC(CC)COC(=O)NCc1cccc(CNC(=O)CCC2CCC(CCC)C2)c1
InChIInChI=1S/C28H46N2O3/c1-4-7-10-22(6-3)21-33-28(32)30-20-26-12-8-11-25(18-26)19-29-27(31)16-15-24-14-13-23(17-24)9-5-2/h8,11-12,18,22-24H,4-7,9-10,13-17,19-21H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyOHSHDXJPVFXZEC-UHFFFAOYSA-N
MW458.69 g/mol
LogP6.74
Rot. Bonds15

About 2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate

2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate (PubChem CID 71048576) has the molecular formula C28H46N2O3 and a molecular weight of 458.69 g/mol. Its IUPAC name is 2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate
PubChem CID71048576
Molecular FormulaC28H46N2O3
Molecular Weight458.69 g/mol
Exact Mass458.35
IUPAC Name2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate
SMILESCCCCC(CC)COC(=O)NCc1cccc(CNC(=O)CCC2CCC(CCC)C2)c1
InChIInChI=1S/C28H46N2O3/c1-4-7-10-22(6-3)21-33-28(32)30-20-26-12-8-11-25(18-26)19-29-27(31)16-15-24-14-13-23(17-24)9-5-2/h8,11-12,18,22-24H,4-7,9-10,13-17,19-21H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyOHSHDXJPVFXZEC-UHFFFAOYSA-N
XLogP6.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylpentyl N-benzylcarbamate
CID 58269941
[2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 21124931
2-ethylhexyl N-naphthalen-1-ylcarbamate
CID 15066270
2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 167629788
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
sodium;2-ethylhexyl N-(2-ethylhexyl)carbamate;hydride
CID 175143259
2-aminohexyl N-benzylcarbamate
CID 142770372
2-ethylhexyl 3-cyclopentylpropanoate
CID 543877
N-[[3-(2-ethylhexoxymethyl)phenyl]methyl]ethanamine
CID 63490215
15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
CID 101321577
2-methylpropyl N-[(3-bromophenyl)methyl]carbamate
CID 55029076
N-benzyl-4-bromooctanamide
CID 174470522

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of 2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate (CID 71048576) is 2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for 2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate is CCCCC(CC)COC(=O)NCc1cccc(CNC(=O)CCC2CCC(CCC)C2)c1.
What is the InChIKey of 2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is OHSHDXJPVFXZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O3/c1-4-7-10-22(6-3)21-33-28(32)30-20-26-12-8-11-25(18-26)19-29-27(31)16-15-24-14-13-23(17-24)9-5-2/h8,11-12,18,22-24H,4-7,9-10,13-17,19-21H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of 2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate?
2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 458.69 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-[[3-[[3-(3-propylcyclopentyl)propanoylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 71048576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).