N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine

C34H52NO3P — CID 4977962

IUPACN-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine
SMILESCC1CCC(C(C)C)C(OP(=O)(OC2CC(C)CCC2C(C)C)C(NCc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C34H52NO3P/c1-24(2)30-19-17-26(5)21-32(30)37-39(36,38-33-22-27(6)18-20-31(33)25(3)4)34(29-15-11-8-12-16-29)35-23-28-13-9-7-10-14-28/h7-16,24-27,30-35H,17-23H2,1-6H3
InChIKeyCSMVTMSJSPXXCQ-UHFFFAOYSA-N
MW553.77 g/mol
LogP9.62
Rot. Bonds11

About N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine

N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine (PubChem CID 4977962) has the molecular formula C34H52NO3P and a molecular weight of 553.77 g/mol. Its IUPAC name is N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine
PubChem CID4977962
Molecular FormulaC34H52NO3P
Molecular Weight553.77 g/mol
Exact Mass553.37
IUPAC NameN-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine
SMILESCC1CCC(C(C)C)C(OP(=O)(OC2CC(C)CCC2C(C)C)C(NCc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C34H52NO3P/c1-24(2)30-19-17-26(5)21-32(30)37-39(36,38-33-22-27(6)18-20-31(33)25(3)4)34(29-15-11-8-12-16-29)35-23-28-13-9-7-10-14-28/h7-16,24-27,30-35H,17-23H2,1-6H3
InChIKeyCSMVTMSJSPXXCQ-UHFFFAOYSA-N
XLogP9.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine?
The IUPAC name of N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine (CID 4977962) is N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine.
What is the SMILES notation for N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine?
The canonical SMILES for N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine is CC1CCC(C(C)C)C(OP(=O)(OC2CC(C)CCC2C(C)C)C(NCc2ccccc2)c2ccccc2)C1.
What is the InChIKey of N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine?
The InChIKey is CSMVTMSJSPXXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52NO3P/c1-24(2)30-19-17-26(5)21-32(30)37-39(36,38-33-22-27(6)18-20-31(33)25(3)4)34(29-15-11-8-12-16-29)35-23-28-13-9-7-10-14-28/h7-16,24-27,30-35H,17-23H2,1-6H3.
What are the key properties of N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine?
N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine has a molecular weight of 553.77 g/mol, XLogP of 9.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-1-phenylmethanamine is sourced from PubChem (CID 4977962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).