(5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate

C22H31N3O4 — CID 87993550

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)NCC(C(=O)NCC#N)c2ccc(O)cc2)C1
InChIInChI=1S/C22H31N3O4/c1-14(2)18-9-4-15(3)12-20(18)29-22(28)25-13-19(21(27)24-11-10-23)16-5-7-17(26)8-6-16/h5-8,14-15,18-20,26H,4,9,11-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyDTRFASXVKQNPQS-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.30
Rot. Bonds7

About (5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate (PubChem CID 87993550) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
PubChem CID87993550
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)NCC(C(=O)NCC#N)c2ccc(O)cc2)C1
InChIInChI=1S/C22H31N3O4/c1-14(2)18-9-4-15(3)12-20(18)29-22(28)25-13-19(21(27)24-11-10-23)16-5-7-17(26)8-6-16/h5-8,14-15,18-20,26H,4,9,11-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyDTRFASXVKQNPQS-UHFFFAOYSA-N
XLogP3.30
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(1-benzothiophen-3-yl)-3-(cyanomethylamino)-3-oxopropyl]carbamate
CID 87993526
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-hydroxyphenyl)-2-methoxyacetate
CID 174351886
tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
CID 87994072
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylamino]propanoic acid
CID 152767217
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-hydroxyethyl)carbamate
CID 46893858
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate
CID 154685218
(5-methyl-2-propan-2-ylcyclohexyl) N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 75252742
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-butylcarbamate
CID 58534266
(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate
CID 2750806
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate (CID 87993550) is (5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate is CC1CCC(C(C)C)C(OC(=O)NCC(C(=O)NCC#N)c2ccc(O)cc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate?
The InChIKey is DTRFASXVKQNPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-14(2)18-9-4-15(3)12-20(18)29-22(28)25-13-19(21(27)24-11-10-23)16-5-7-17(26)8-6-16/h5-8,14-15,18-20,26H,4,9,11-13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate?
(5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 87993550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).