N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide

C30H50N3P — CID 158409110

IUPACN'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide
SMILESC/C(CC(C)(C)C)=N\c1ccc(N/C(=N/C(C)(C)C)P(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C30H50N3P/c1-23(22-29(2,3)4)31-24-18-20-25(21-19-24)32-28(33-30(5,6)7)34(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h18-21,26-27H,8-17,22H2,1-7H3,(H,32,33)/b31-23+
InChIKeyBHDXOECPKYONJB-UQRQXUALSA-N
MW483.73 g/mol
LogP9.93
Rot. Bonds6

About N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide

N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide (PubChem CID 158409110) has the molecular formula C30H50N3P and a molecular weight of 483.73 g/mol. Its IUPAC name is N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide.

Molecular Properties

Compound NameN'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide
PubChem CID158409110
Molecular FormulaC30H50N3P
Molecular Weight483.73 g/mol
Exact Mass483.37
IUPAC NameN'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide
SMILESC/C(CC(C)(C)C)=N\c1ccc(N/C(=N/C(C)(C)C)P(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C30H50N3P/c1-23(22-29(2,3)4)31-24-18-20-25(21-19-24)32-28(33-30(5,6)7)34(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h18-21,26-27H,8-17,22H2,1-7H3,(H,32,33)/b31-23+
InChIKeyBHDXOECPKYONJB-UQRQXUALSA-N
XLogP9.93
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.73
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-[(cyclohexylamino)methyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide?
The IUPAC name of N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide (CID 158409110) is N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide.
What is the SMILES notation for N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide?
The canonical SMILES for N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide is C/C(CC(C)(C)C)=N\c1ccc(N/C(=N/C(C)(C)C)P(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide?
The InChIKey is BHDXOECPKYONJB-UQRQXUALSA-N. The full InChI is InChI=1S/C30H50N3P/c1-23(22-29(2,3)4)31-24-18-20-25(21-19-24)32-28(33-30(5,6)7)34(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h18-21,26-27H,8-17,22H2,1-7H3,(H,32,33)/b31-23+.
What are the key properties of N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide?
N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide has a molecular weight of 483.73 g/mol, XLogP of 9.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-1-dicyclohexylphosphanyl-N-[4-(4,4-dimethylpentan-2-ylideneamino)phenyl]methanimidamide is sourced from PubChem (CID 158409110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).