N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine

C19H21ClFN5O2 — CID 169186749

IUPACN-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine
SMILESCNC.O=CNCc1cccc2[nH]c(NC3(c4ccc(F)c(Cl)c4)CO3)nc12
InChIInChI=1S/C17H14ClFN4O2.C2H7N/c18-12-6-11(4-5-13(12)19)17(8-25-17)23-16-21-14-3-1-2-10(7-20-9-24)15(14)22-16;1-3-2/h1-6,9H,7-8H2,(H,20,24)(H2,21,22,23);3H,1-2H3
InChIKeyMTCFOVMBABLZAG-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.73
Rot. Bonds6

About N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine

N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine (PubChem CID 169186749) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine.

Molecular Properties

Compound NameN-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine
PubChem CID169186749
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC NameN-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine
SMILESCNC.O=CNCc1cccc2[nH]c(NC3(c4ccc(F)c(Cl)c4)CO3)nc12
InChIInChI=1S/C17H14ClFN4O2.C2H7N/c18-12-6-11(4-5-13(12)19)17(8-25-17)23-16-21-14-3-1-2-10(7-20-9-24)15(14)22-16;1-3-2/h1-6,9H,7-8H2,(H,20,24)(H2,21,22,23);3H,1-2H3
InChIKeyMTCFOVMBABLZAG-UHFFFAOYSA-N
XLogP2.73
TPSA94.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine?
The IUPAC name of N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine (CID 169186749) is N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine.
What is the SMILES notation for N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine?
The canonical SMILES for N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine is CNC.O=CNCc1cccc2[nH]c(NC3(c4ccc(F)c(Cl)c4)CO3)nc12.
What is the InChIKey of N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine?
The InChIKey is MTCFOVMBABLZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2.C2H7N/c18-12-6-11(4-5-13(12)19)17(8-25-17)23-16-21-14-3-1-2-10(7-20-9-24)15(14)22-16;1-3-2/h1-6,9H,7-8H2,(H,20,24)(H2,21,22,23);3H,1-2H3.
What are the key properties of N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine?
N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine has a molecular weight of 405.86 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[2-(3-chloro-4-fluorophenyl)oxiran-2-yl]amino]-1H-benzimidazol-4-yl]methyl]formamide;N-methylmethanamine is sourced from PubChem (CID 169186749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).