[3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate

C21H32N2O2 — CID 16666403

IUPAC[3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate
SMILESC#CCN(C)CC(C)c1cccc(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(16-20)18(3)17-22(4)14-7-2/h2,11-13,16,18H,6,8-10,14-15,17H2,1,3-5H3
InChIKeyZYZQMBZPHQKQHP-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.37
Rot. Bonds10

About [3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate

[3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate (PubChem CID 16666403) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is [3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate
PubChem CID16666403
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name[3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate
SMILESC#CCN(C)CC(C)c1cccc(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(16-20)18(3)17-22(4)14-7-2/h2,11-13,16,18H,6,8-10,14-15,17H2,1,3-5H3
InChIKeyZYZQMBZPHQKQHP-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
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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Related Compounds

phenyl N-butyl-N-methylcarbamate
CID 564973
N-butyl-3-(3-methoxyphenyl)-N-methylbutanamide
CID 110675714
[3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride
CID 11267319
[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate;hydron
CID 23160019
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate
CID 72806893
phenyl N-methyl-N-prop-2-ynylcarbamate
CID 21388381
[3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate
CID 10924975
(3-propan-2-ylphenyl) N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59994554
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 10777494
[6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride
CID 11045651
[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
CID 171391643
2-[3-(1H-indol-5-yloxymethyl)phenyl]-N-methyl-N-prop-2-ynylpropan-1-amine
CID 123624357

Frequently Asked Questions

What is the IUPAC name of [3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate?
The IUPAC name of [3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate (CID 16666403) is [3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate.
What is the SMILES notation for [3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate?
The canonical SMILES for [3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate is C#CCN(C)CC(C)c1cccc(OC(=O)N(C)CCCCCC)c1.
What is the InChIKey of [3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate?
The InChIKey is ZYZQMBZPHQKQHP-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(16-20)18(3)17-22(4)14-7-2/h2,11-13,16,18H,6,8-10,14-15,17H2,1,3-5H3.
What are the key properties of [3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate?
[3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate has a molecular weight of 344.50 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[methyl(prop-2-ynyl)amino]propan-2-yl]phenyl] N-hexyl-N-methylcarbamate is sourced from PubChem (CID 16666403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).