[3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate

C20H28N2O2 — CID 11068527

IUPAC[3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate
SMILESC#CCNC(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIInChI=1S/C20H28N2O2/c1-4-13-21-16(2)14-17-9-8-12-19(15-17)24-20(23)22(3)18-10-6-5-7-11-18/h1,8-9,12,15-16,18,21H,5-7,10-11,13-14H2,2-3H3
InChIKeySHYBFEOFEFSCKU-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.60
Rot. Bonds6

About [3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate

[3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate (PubChem CID 11068527) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is [3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate
PubChem CID11068527
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name[3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate
SMILESC#CCNC(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIInChI=1S/C20H28N2O2/c1-4-13-21-16(2)14-17-9-8-12-19(15-17)24-20(23)22(3)18-10-6-5-7-11-18/h1,8-9,12,15-16,18,21H,5-7,10-11,13-14H2,2-3H3
InChIKeySHYBFEOFEFSCKU-UHFFFAOYSA-N
XLogP3.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
CID 11188132
[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
CID 11825637
[3-[2-(prop-2-ynylamino)propyl]phenyl] N-methyl-N-propylcarbamate;hydrochloride
CID 11267319
[3-(2-methylpropoxycarbonylamino)phenyl] N-cyclohexyl-N-methylcarbamate
CID 70477318
(4-phenoxyphenyl) N-cyclohexyl-N-methylcarbamate
CID 54188372
[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 10860245
1-cycloheptyl-1-[(3-methoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)urea
CID 119072862
1-cycloheptyl-3-[1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
CID 71886576
[3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate
CID 10924975
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-cyclohexylpropan-2-yl)-N-methylcarbamate
CID 74428300
2-[cyclopentyl-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 65058788
3-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]-N-cyclopentyl-N-methylbenzamide
CID 66635159

Frequently Asked Questions

What is the IUPAC name of [3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
The IUPAC name of [3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate (CID 11068527) is [3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate.
What is the SMILES notation for [3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
The canonical SMILES for [3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate is C#CCNC(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1.
What is the InChIKey of [3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
The InChIKey is SHYBFEOFEFSCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-4-13-21-16(2)14-17-9-8-12-19(15-17)24-20(23)22(3)18-10-6-5-7-11-18/h1,8-9,12,15-16,18,21H,5-7,10-11,13-14H2,2-3H3.
What are the key properties of [3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
[3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate has a molecular weight of 328.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate is sourced from PubChem (CID 11068527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).