oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate

C17H22N2O4 — CID 6737261

IUPACoct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate
SMILESCCCCCC#CCOC(=O)NNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H22N2O4/c1-3-4-5-6-7-8-13-23-17(21)19-18-16(20)14-9-11-15(22-2)12-10-14/h9-12H,3-6,13H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyRQLXRFAOMOKCFR-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.65
Rot. Bonds6

About oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate

oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate (PubChem CID 6737261) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate.

Molecular Properties

Compound Nameoct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate
PubChem CID6737261
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameoct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate
SMILESCCCCCC#CCOC(=O)NNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H22N2O4/c1-3-4-5-6-7-8-13-23-17(21)19-18-16(20)14-9-11-15(22-2)12-10-14/h9-12H,3-6,13H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyRQLXRFAOMOKCFR-UHFFFAOYSA-N
XLogP2.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dec-3-ynyl N-[(4-methoxybenzoyl)amino]carbamate
CID 6736693
4-methoxy-N-pentylbenzamide
CID 3113360
4-[(4-methoxyphenyl)diazenyl]-N'-(4-octoxybenzoyl)benzohydrazide
CID 137270173
4-methoxy-N-nonylbenzamide
CID 3557385
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91737084
4-butoxy-N'-[2-(4-methoxyphenyl)acetyl]benzohydrazide
CID 4936338
1-N',4-N'-bis(4-methoxybenzoyl)butanedihydrazide
CID 3140699
1-N',9-N'-bis(4-methoxybenzoyl)nonanedihydrazide
CID 3123941
1-(4-methoxyphenyl)hept-3-yn-1-one
CID 175020009
oct-2-ynyl 3-oxobutanoate
CID 10330750
methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415828

Frequently Asked Questions

What is the IUPAC name of oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate?
The IUPAC name of oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate (CID 6737261) is oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate.
What is the SMILES notation for oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate?
The canonical SMILES for oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate is CCCCCC#CCOC(=O)NNC(=O)c1ccc(OC)cc1.
What is the InChIKey of oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate?
The InChIKey is RQLXRFAOMOKCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-4-5-6-7-8-13-23-17(21)19-18-16(20)14-9-11-15(22-2)12-10-14/h9-12H,3-6,13H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate?
oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate has a molecular weight of 318.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oct-2-ynyl N-[(4-methoxybenzoyl)amino]carbamate is sourced from PubChem (CID 6737261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).