3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

C25H38N5OP — CID 142258202

IUPAC3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESC=C(C)/C=P/N.Cc1nc(Cn2c(=O)n(C(C)C)c3ccccc32)n(CCC(C)C)c1C
InChIInChI=1S/C21H30N4O.C4H8NP/c1-14(2)11-12-23-17(6)16(5)22-20(23)13-24-18-9-7-8-10-19(18)25(15(3)4)21(24)26;1-4(2)3-6-5/h7-10,14-15H,11-13H2,1-6H3;3H,1,5H2,2H3
InChIKeyMZWHDPWTICODEX-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.48
Rot. Bonds7

About 3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 142258202) has the molecular formula C25H38N5OP and a molecular weight of 455.59 g/mol. Its IUPAC name is 3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID142258202
Molecular FormulaC25H38N5OP
Molecular Weight455.59 g/mol
Exact Mass455.28
IUPAC Name3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESC=C(C)/C=P/N.Cc1nc(Cn2c(=O)n(C(C)C)c3ccccc32)n(CCC(C)C)c1C
InChIInChI=1S/C21H30N4O.C4H8NP/c1-14(2)11-12-23-17(6)16(5)22-20(23)13-24-18-9-7-8-10-19(18)25(15(3)4)21(24)26;1-4(2)3-6-5/h7-10,14-15H,11-13H2,1-6H3;3H,1,5H2,2H3
InChIKeyMZWHDPWTICODEX-UHFFFAOYSA-N
XLogP5.48
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021
1-[[4-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
CID 20813981
1-[[4-methyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
CID 142258245
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
CID 57378650
6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 15956454
sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551439
1-methyl-3-(3-methylbutyl)benzimidazol-2-one
CID 115685391
N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide
CID 11396573
1-benzyl-4-methyl-5-[(Z)-2-(methylamino)ethenyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]imidazol-2-one
CID 142101813
3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione
CID 20814055
1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
CID 122520250

Frequently Asked Questions

What is the IUPAC name of 3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (CID 142258202) is 3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is C=C(C)/C=P/N.Cc1nc(Cn2c(=O)n(C(C)C)c3ccccc32)n(CCC(C)C)c1C.
What is the InChIKey of 3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is MZWHDPWTICODEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.C4H8NP/c1-14(2)11-12-23-17(6)16(5)22-20(23)13-24-18-9-7-8-10-19(18)25(15(3)4)21(24)26;1-4(2)3-6-5/h7-10,14-15H,11-13H2,1-6H3;3H,1,5H2,2H3.
What are the key properties of 3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 455.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminophosphanylidene-2-methylprop-1-ene;1-[[4,5-dimethyl-1-(3-methylbutyl)imidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 142258202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).