N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine

C21H36N3P — CID 155201396

IUPACN-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine
SMILESCCCCP(N=c1n(C(C)C)c2ccccc2n1C(C)C)C(C)(C)C
InChIInChI=1S/C21H36N3P/c1-9-10-15-25(21(6,7)8)22-20-23(16(2)3)18-13-11-12-14-19(18)24(20)17(4)5/h11-14,16-17H,9-10,15H2,1-8H3
InChIKeyYYTYGDUJPZKAKP-UHFFFAOYSA-N
MW361.51 g/mol
LogP6.50
Rot. Bonds6

About N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine

N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine (PubChem CID 155201396) has the molecular formula C21H36N3P and a molecular weight of 361.51 g/mol. Its IUPAC name is N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine.

Molecular Properties

Compound NameN-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine
PubChem CID155201396
Molecular FormulaC21H36N3P
Molecular Weight361.51 g/mol
Exact Mass361.26
IUPAC NameN-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine
SMILESCCCCP(N=c1n(C(C)C)c2ccccc2n1C(C)C)C(C)(C)C
InChIInChI=1S/C21H36N3P/c1-9-10-15-25(21(6,7)8)22-20-23(16(2)3)18-13-11-12-14-19(18)24(20)17(4)5/h11-14,16-17H,9-10,15H2,1-8H3
InChIKeyYYTYGDUJPZKAKP-UHFFFAOYSA-N
XLogP6.50
TPSA22.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3H-Imidazo(1,2-a)benzimidazole, 2,9-dihydro-9-propyl-, monohydrochloride
CID 3066878
10-prop-2-enyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole;hydrobromide
CID 16192900
10-Butyl-2,3,4,10-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrimidine hydrobromide
CID 5340523
9-heptyl-3,9-dihydro-2H-benzo[d]imidazo[1,2-a]imidazole hydrochloride
CID 2850465
N,N-dietil-2,3-diidro-9H-imidazo[1,2-a]-benzimidazolo-9-etilamina dicloridrato
CID 2982623
9-pentyl-2,9-dihydro-3H-imidazo[1,2-a]benzimidazole
CID 9549661
10-hexyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole;hydrochloride
CID 16192799
3H-Imidazo(1,2-a)benzimidazole, 2,9-dihydro-9-methyl-, monohydrochloride
CID 2981229
3H-Imidazo(1,2-a)benzimidazole, 2,9-dihydro-9-butyl-, monohydrochloride
CID 3066879
2,3-Dihydro-1,3-dimethyl-1H-benzimidazole
CID 123184
10-Heptyl-2,3,4,10-tetrahydropyrimido[1,2-a]benzimidazole hydrochloride
CID 2852817
10-Ethyl-2,3,4,10-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrimidine
CID 6603340

Frequently Asked Questions

What is the IUPAC name of N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine?
The IUPAC name of N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine (CID 155201396) is N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine.
What is the SMILES notation for N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine?
The canonical SMILES for N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine is CCCCP(N=c1n(C(C)C)c2ccccc2n1C(C)C)C(C)(C)C.
What is the InChIKey of N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine?
The InChIKey is YYTYGDUJPZKAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N3P/c1-9-10-15-25(21(6,7)8)22-20-23(16(2)3)18-13-11-12-14-19(18)24(20)17(4)5/h11-14,16-17H,9-10,15H2,1-8H3.
What are the key properties of N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine?
N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine has a molecular weight of 361.51 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butyl(tert-butyl)phosphanyl]-1,3-di(propan-2-yl)benzimidazol-2-imine is sourced from PubChem (CID 155201396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).