1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine

C17H21F2N5O — CID 162183132

IUPAC1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine
SMILES[H]/N=C(/C=C(NC)n1c(C(F)F)nc2cc(C)ccc21)N1CCOCC1
InChIInChI=1S/C17H21F2N5O/c1-11-3-4-13-12(9-11)22-17(16(18)19)24(13)15(21-2)10-14(20)23-5-7-25-8-6-23/h3-4,9-10,16,20-21H,5-8H2,1-2H3/b15-10?,20-14-
InChIKeyAXERAVMDPIWUOA-WZWSRVALSA-N
MW349.39 g/mol
LogP2.61
Rot. Bonds4

About 1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine

1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine (PubChem CID 162183132) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine
PubChem CID162183132
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC Name1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine
SMILES[H]/N=C(/C=C(NC)n1c(C(F)F)nc2cc(C)ccc21)N1CCOCC1
InChIInChI=1S/C17H21F2N5O/c1-11-3-4-13-12(9-11)22-17(16(18)19)24(13)15(21-2)10-14(20)23-5-7-25-8-6-23/h3-4,9-10,16,20-21H,5-8H2,1-2H3/b15-10?,20-14-
InChIKeyAXERAVMDPIWUOA-WZWSRVALSA-N
XLogP2.61
TPSA66.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine?
The IUPAC name of 1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine (CID 162183132) is 1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine.
What is the SMILES notation for 1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine?
The canonical SMILES for 1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine is [H]/N=C(/C=C(NC)n1c(C(F)F)nc2cc(C)ccc21)N1CCOCC1.
What is the InChIKey of 1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine?
The InChIKey is AXERAVMDPIWUOA-WZWSRVALSA-N. The full InChI is InChI=1S/C17H21F2N5O/c1-11-3-4-13-12(9-11)22-17(16(18)19)24(13)15(21-2)10-14(20)23-5-7-25-8-6-23/h3-4,9-10,16,20-21H,5-8H2,1-2H3/b15-10?,20-14-.
What are the key properties of 1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine?
1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine has a molecular weight of 349.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-5-methylbenzimidazol-1-yl]-3-imino-N-methyl-3-morpholin-4-ylprop-1-en-1-amine is sourced from PubChem (CID 162183132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).