[3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate

C21H32N2O2 — CID 10382902

IUPAC[3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate
SMILESC#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIInChI=1S/C21H32N2O2/c1-6-8-9-10-15-23(5)21(24)25-20-13-11-12-19(17-20)16-18(3)22(4)14-7-2/h2,11-13,17-18H,6,8-10,14-16H2,1,3-5H3
InChIKeyYNBUJXJHKVCTQX-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.19
Rot. Bonds10

About [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate

[3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate (PubChem CID 10382902) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate
PubChem CID10382902
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name[3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate
SMILESC#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIInChI=1S/C21H32N2O2/c1-6-8-9-10-15-23(5)21(24)25-20-13-11-12-19(17-20)16-18(3)22(4)14-7-2/h2,11-13,17-18H,6,8-10,14-16H2,1,3-5H3
InChIKeyYNBUJXJHKVCTQX-UHFFFAOYSA-N
XLogP4.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate?
The IUPAC name of [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate (CID 10382902) is [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate.
What is the SMILES notation for [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate?
The canonical SMILES for [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate is C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1.
What is the InChIKey of [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate?
The InChIKey is YNBUJXJHKVCTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-6-8-9-10-15-23(5)21(24)25-20-13-11-12-19(17-20)16-18(3)22(4)14-7-2/h2,11-13,17-18H,6,8-10,14-16H2,1,3-5H3.
What are the key properties of [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate?
[3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate has a molecular weight of 344.50 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-hexyl-N-methylcarbamate is sourced from PubChem (CID 10382902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).