[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate

C23H36N2O4 — CID 11825637

IUPAC[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
SMILESC[C@@H](Cc1cccc(OC(=O)N(C)C2CCCCC2)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O4/c1-17(24(5)22(27)29-23(2,3)4)15-18-11-10-14-20(16-18)28-21(26)25(6)19-12-8-7-9-13-19/h10-11,14,16-17,19H,7-9,12-13,15H2,1-6H3/t17-/m0/s1
InChIKeyFIDJDMMFKOHGNW-KRWDZBQOSA-N
MW404.55 g/mol
LogP5.25
Rot. Bonds5

About [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate

[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate (PubChem CID 11825637) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
PubChem CID11825637
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
SMILESC[C@@H](Cc1cccc(OC(=O)N(C)C2CCCCC2)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O4/c1-17(24(5)22(27)29-23(2,3)4)15-18-11-10-14-20(16-18)28-21(26)25(6)19-12-8-7-9-13-19/h10-11,14,16-17,19H,7-9,12-13,15H2,1-6H3/t17-/m0/s1
InChIKeyFIDJDMMFKOHGNW-KRWDZBQOSA-N
XLogP5.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate with MolForge

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Related Compounds

[3-[2-[methyl(prop-2-ynyl)amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate
CID 11188132
[3-[2-(prop-2-ynylamino)propyl]phenyl] N-cyclohexyl-N-methylcarbamate
CID 11068527
[3-(2-methylpropoxycarbonylamino)phenyl] N-cyclohexyl-N-methylcarbamate
CID 70477318
[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 10860245
(4-phenoxyphenyl) N-cyclohexyl-N-methylcarbamate
CID 54188372
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-cyclohexylpropan-2-yl)-N-methylcarbamate
CID 74428300
tert-butyl N-[(2R)-1-(1-benzofuran-5-yl)propan-2-yl]-N-methylcarbamate
CID 168745505
tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate
CID 168763872
N-[1-(3-ethoxyphenyl)propan-2-yl]-N-methylacetamide
CID 547381
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
CID 87963994
tert-butyl N-[3-[3-(cyclohexylmethoxy)phenyl]-2-hydroxypropyl]carbamate
CID 58027630

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
The IUPAC name of [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate (CID 11825637) is [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate.
What is the SMILES notation for [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
The canonical SMILES for [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate is C[C@@H](Cc1cccc(OC(=O)N(C)C2CCCCC2)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
The InChIKey is FIDJDMMFKOHGNW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-17(24(5)22(27)29-23(2,3)4)15-18-11-10-14-20(16-18)28-21(26)25(6)19-12-8-7-9-13-19/h10-11,14,16-17,19H,7-9,12-13,15H2,1-6H3/t17-/m0/s1.
What are the key properties of [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate?
[3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate has a molecular weight of 404.55 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl] N-cyclohexyl-N-methylcarbamate is sourced from PubChem (CID 11825637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).