N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid

C23H37N2O3P — CID 102070238

IUPACN-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid
SMILESCC1CCC(C(C)C)C(COP(=O)(O)N(Cc2ccc(C#N)cc2)C(C)(C)C)C1
InChIInChI=1S/C23H37N2O3P/c1-17(2)22-12-7-18(3)13-21(22)16-28-29(26,27)25(23(4,5)6)15-20-10-8-19(14-24)9-11-20/h8-11,17-18,21-22H,7,12-13,15-16H2,1-6H3,(H,26,27)
InChIKeyDQMNTKUSDMEBIR-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.98
Rot. Bonds7

About N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid

N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid (PubChem CID 102070238) has the molecular formula C23H37N2O3P and a molecular weight of 420.53 g/mol. Its IUPAC name is N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid.

Molecular Properties

Compound NameN-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid
PubChem CID102070238
Molecular FormulaC23H37N2O3P
Molecular Weight420.53 g/mol
Exact Mass420.25
IUPAC NameN-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid
SMILESCC1CCC(C(C)C)C(COP(=O)(O)N(Cc2ccc(C#N)cc2)C(C)(C)C)C1
InChIInChI=1S/C23H37N2O3P/c1-17(2)22-12-7-18(3)13-21(22)16-28-29(26,27)25(23(4,5)6)15-20-10-8-19(14-24)9-11-20/h8-11,17-18,21-22H,7,12-13,15-16H2,1-6H3,(H,26,27)
InChIKeyDQMNTKUSDMEBIR-UHFFFAOYSA-N
XLogP5.98
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate
CID 153428354
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
(1R,2S,5R)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 164904811
4-[[(3-methylcyclopentyl)amino]methyl]benzonitrile
CID 64501741
2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone
CID 142058676
3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 143166019
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
CID 86866922
(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477166
2-(4-cyanophenyl)-N-[(4-methylcyclohexyl)methyl]acetamide
CID 62404558

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid?
The IUPAC name of N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid (CID 102070238) is N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid.
What is the SMILES notation for N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid?
The canonical SMILES for N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid is CC1CCC(C(C)C)C(COP(=O)(O)N(Cc2ccc(C#N)cc2)C(C)(C)C)C1.
What is the InChIKey of N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid?
The InChIKey is DQMNTKUSDMEBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N2O3P/c1-17(2)22-12-7-18(3)13-21(22)16-28-29(26,27)25(23(4,5)6)15-20-10-8-19(14-24)9-11-20/h8-11,17-18,21-22H,7,12-13,15-16H2,1-6H3,(H,26,27).
What are the key properties of N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid?
N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid has a molecular weight of 420.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(4-cyanophenyl)methyl]-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphonamidic acid is sourced from PubChem (CID 102070238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).