propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate

C25H42N2O3 — CID 56596344

IUPACpropan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate
SMILESCCOc1ccc(C2(C(CC(C)C)NCC(C)(C)NC(=O)OC(C)C)CCC2)cc1
InChIInChI=1S/C25H42N2O3/c1-8-29-21-12-10-20(11-13-21)25(14-9-15-25)22(16-18(2)3)26-17-24(6,7)27-23(28)30-19(4)5/h10-13,18-19,22,26H,8-9,14-17H2,1-7H3,(H,27,28)
InChIKeyWOTHBYDQZFWFDE-UHFFFAOYSA-N
MW418.62 g/mol
LogP5.42
Rot. Bonds11

About propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate

propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate (PubChem CID 56596344) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate
PubChem CID56596344
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Namepropan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate
SMILESCCOc1ccc(C2(C(CC(C)C)NCC(C)(C)NC(=O)OC(C)C)CCC2)cc1
InChIInChI=1S/C25H42N2O3/c1-8-29-21-12-10-20(11-13-21)25(14-9-15-25)22(16-18(2)3)26-17-24(6,7)27-23(28)30-19(4)5/h10-13,18-19,22,26H,8-9,14-17H2,1-7H3,(H,27,28)
InChIKeyWOTHBYDQZFWFDE-UHFFFAOYSA-N
XLogP5.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate (CID 56596344) is propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate is CCOc1ccc(C2(C(CC(C)C)NCC(C)(C)NC(=O)OC(C)C)CCC2)cc1.
What is the InChIKey of propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate?
The InChIKey is WOTHBYDQZFWFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O3/c1-8-29-21-12-10-20(11-13-21)25(14-9-15-25)22(16-18(2)3)26-17-24(6,7)27-23(28)30-19(4)5/h10-13,18-19,22,26H,8-9,14-17H2,1-7H3,(H,27,28).
What are the key properties of propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate?
propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate has a molecular weight of 418.62 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 56596344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).