1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid

C14H25N3O2 — CID 172771797

IUPAC1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid
SMILESO=C(O)NC1CCCCCCC#CNNCCCC1
InChIInChI=1S/C14H25N3O2/c18-14(19)17-13-9-5-3-1-2-4-7-11-15-16-12-8-6-10-13/h13,15-17H,1-6,8-10,12H2,(H,18,19)
InChIKeyNBBJIMRUAOPHNH-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.20
Rot. Bonds1

About 1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid

1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid (PubChem CID 172771797) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid.

Molecular Properties

Compound Name1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid
PubChem CID172771797
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid
SMILESO=C(O)NC1CCCCCCC#CNNCCCC1
InChIInChI=1S/C14H25N3O2/c18-14(19)17-13-9-5-3-1-2-4-7-11-15-16-12-8-6-10-13/h13,15-17H,1-6,8-10,12H2,(H,18,19)
InChIKeyNBBJIMRUAOPHNH-UHFFFAOYSA-N
XLogP2.20
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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cyclohexyl carbamate;cyclohexylcarbamic acid
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1-cyclobutyl-3-cyclohexylurea
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CID 22252134

Frequently Asked Questions

What is the IUPAC name of 1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid?
The IUPAC name of 1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid (CID 172771797) is 1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid.
What is the SMILES notation for 1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid?
The canonical SMILES for 1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid is O=C(O)NC1CCCCCCC#CNNCCCC1.
What is the InChIKey of 1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid?
The InChIKey is NBBJIMRUAOPHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c18-14(19)17-13-9-5-3-1-2-4-7-11-15-16-12-8-6-10-13/h13,15-17H,1-6,8-10,12H2,(H,18,19).
What are the key properties of 1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid?
1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid has a molecular weight of 267.37 g/mol, XLogP of 2.20, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diazacyclopentadec-14-yn-7-ylcarbamic acid is sourced from PubChem (CID 172771797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).