N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline

C30H38N3O3P — CID 22407333

IUPACN-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline
SMILESCCCc1nc2c(C)cccc2n1Cc1ccc(N(C)C(c2ccccc2)P(=O)(OCC)OCC)cc1
InChIInChI=1S/C30H38N3O3P/c1-6-13-28-31-29-23(4)14-12-17-27(29)33(28)22-24-18-20-26(21-19-24)32(5)30(25-15-10-9-11-16-25)37(34,35-7-2)36-8-3/h9-12,14-21,30H,6-8,13,22H2,1-5H3
InChIKeyXCWDAQJRAPHDAY-UHFFFAOYSA-N
MW519.63 g/mol
LogP7.75
Rot. Bonds12

About N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline

N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline (PubChem CID 22407333) has the molecular formula C30H38N3O3P and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline
PubChem CID22407333
Molecular FormulaC30H38N3O3P
Molecular Weight519.63 g/mol
Exact Mass519.27
IUPAC NameN-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline
SMILESCCCc1nc2c(C)cccc2n1Cc1ccc(N(C)C(c2ccccc2)P(=O)(OCC)OCC)cc1
InChIInChI=1S/C30H38N3O3P/c1-6-13-28-31-29-23(4)14-12-17-27(29)33(28)22-24-18-20-26(21-19-24)32(5)30(25-15-10-9-11-16-25)37(34,35-7-2)36-8-3/h9-12,14-21,30H,6-8,13,22H2,1-5H3
InChIKeyXCWDAQJRAPHDAY-UHFFFAOYSA-N
XLogP7.75
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-phenylphenyl]methyl]propanedioic acid
CID 67878319
1-[(4-phenylphenyl)methyl]-2-propylbenzimidazole-4-carbaldehyde
CID 140992531
4-methyl-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methyl]benzimidazole
CID 45488125
2-[5-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-pyridinyl]benzonitrile
CID 19383099
1-benzyl-2-propylbenzimidazol-4-amine
CID 82067310
4-methyl-2-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]benzimidazole
CID 19383087
4-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 67921412
4-[4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]pyridine-3-carbonitrile
CID 19889372
(2E)-2-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
CID 69015807
1-benzyl-2,4-dimethylbenzimidazole
CID 14933027
(NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine
CID 86656743
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline?
The IUPAC name of N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline (CID 22407333) is N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline.
What is the SMILES notation for N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline?
The canonical SMILES for N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline is CCCc1nc2c(C)cccc2n1Cc1ccc(N(C)C(c2ccccc2)P(=O)(OCC)OCC)cc1.
What is the InChIKey of N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline?
The InChIKey is XCWDAQJRAPHDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N3O3P/c1-6-13-28-31-29-23(4)14-12-17-27(29)33(28)22-24-18-20-26(21-19-24)32(5)30(25-15-10-9-11-16-25)37(34,35-7-2)36-8-3/h9-12,14-21,30H,6-8,13,22H2,1-5H3.
What are the key properties of N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline?
N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline has a molecular weight of 519.63 g/mol, XLogP of 7.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl(phenyl)methyl]-N-methyl-4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]aniline is sourced from PubChem (CID 22407333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).