2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate

C18H35N3O2 — CID 141404608

IUPAC2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate
SMILESCC(C)COC(=O)NC1CCCCCCCCC/N=N\CCC1
InChIInChI=1S/C18H35N3O2/c1-16(2)15-23-18(22)21-17-11-8-6-4-3-5-7-9-13-19-20-14-10-12-17/h16-17H,3-15H2,1-2H3,(H,21,22)/b20-19-
InChIKeyCHKUQTWXYSGLLQ-VXPUYCOJSA-N
MW325.50 g/mol
LogP5.10
Rot. Bonds3

About 2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate

2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate (PubChem CID 141404608) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate
PubChem CID141404608
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate
SMILESCC(C)COC(=O)NC1CCCCCCCCC/N=N\CCC1
InChIInChI=1S/C18H35N3O2/c1-16(2)15-23-18(22)21-17-11-8-6-4-3-5-7-9-13-19-20-14-10-12-17/h16-17H,3-15H2,1-2H3,(H,21,22)/b20-19-
InChIKeyCHKUQTWXYSGLLQ-VXPUYCOJSA-N
XLogP5.10
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-methylpropyl 3-(cyclohexylamino)-2-methylpropanoate
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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate?
The IUPAC name of 2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate (CID 141404608) is 2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate?
The canonical SMILES for 2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate is CC(C)COC(=O)NC1CCCCCCCCC/N=N\CCC1.
What is the InChIKey of 2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate?
The InChIKey is CHKUQTWXYSGLLQ-VXPUYCOJSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-16(2)15-23-18(22)21-17-11-8-6-4-3-5-7-9-13-19-20-14-10-12-17/h16-17H,3-15H2,1-2H3,(H,21,22)/b20-19-.
What are the key properties of 2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate?
2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate has a molecular weight of 325.50 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(1,2-diazacyclopentadecen-6-yl)carbamate is sourced from PubChem (CID 141404608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).