2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate

C17H26N2O4 — CID 3245348

IUPAC2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate
SMILESCCC(COC(=O)Nc1cccc(C)c1)NC(=O)OCC(C)C
InChIInChI=1S/C17H26N2O4/c1-5-14(18-16(20)22-10-12(2)3)11-23-17(21)19-15-8-6-7-13(4)9-15/h6-9,12,14H,5,10-11H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyRRWNJXITCKJFGM-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.70
Rot. Bonds7

About 2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate

2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate (PubChem CID 3245348) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate.

Molecular Properties

Compound Name2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate
PubChem CID3245348
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate
SMILESCCC(COC(=O)Nc1cccc(C)c1)NC(=O)OCC(C)C
InChIInChI=1S/C17H26N2O4/c1-5-14(18-16(20)22-10-12(2)3)11-23-17(21)19-15-8-6-7-13(4)9-15/h6-9,12,14H,5,10-11H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyRRWNJXITCKJFGM-UHFFFAOYSA-N
XLogP3.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate?
The IUPAC name of 2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate (CID 3245348) is 2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate.
What is the SMILES notation for 2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate?
The canonical SMILES for 2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate is CCC(COC(=O)Nc1cccc(C)c1)NC(=O)OCC(C)C.
What is the InChIKey of 2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate?
The InChIKey is RRWNJXITCKJFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-14(18-16(20)22-10-12(2)3)11-23-17(21)19-15-8-6-7-13(4)9-15/h6-9,12,14H,5,10-11H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of 2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate?
2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate has a molecular weight of 322.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxycarbonylamino)butyl N-(3-methylphenyl)carbamate is sourced from PubChem (CID 3245348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).