methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate

C20H18ClF2N5O3 — CID 71068278

IUPACmethyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate
SMILESCOC(=O)C(C)/N=C/NC(=O)N(Cc1c(F)cc(Cl)cc1F)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H18ClF2N5O3/c1-11(19(29)31-2)24-9-27-20(30)28(8-14-15(22)5-12(21)6-16(14)23)13-3-4-17-18(7-13)26-10-25-17/h3-7,9-11H,8H2,1-2H3,(H,25,26)(H,24,27,30)
InChIKeyFXWSPRRPALZNAH-UHFFFAOYSA-N
MW449.85 g/mol
LogP3.80
Rot. Bonds6

About methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate

methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate (PubChem CID 71068278) has the molecular formula C20H18ClF2N5O3 and a molecular weight of 449.85 g/mol. Its IUPAC name is methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate
PubChem CID71068278
Molecular FormulaC20H18ClF2N5O3
Molecular Weight449.85 g/mol
Exact Mass449.11
IUPAC Namemethyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate
SMILESCOC(=O)C(C)/N=C/NC(=O)N(Cc1c(F)cc(Cl)cc1F)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H18ClF2N5O3/c1-11(19(29)31-2)24-9-27-20(30)28(8-14-15(22)5-12(21)6-16(14)23)13-3-4-17-18(7-13)26-10-25-17/h3-7,9-11H,8H2,1-2H3,(H,25,26)(H,24,27,30)
InChIKeyFXWSPRRPALZNAH-UHFFFAOYSA-N
XLogP3.80
TPSA99.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 53.80
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 methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate?
The IUPAC name of methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate (CID 71068278) is methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate.
What is the SMILES notation for methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate?
The canonical SMILES for methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate is COC(=O)C(C)/N=C/NC(=O)N(Cc1c(F)cc(Cl)cc1F)c1ccc2nc[nH]c2c1.
What is the InChIKey of methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate?
The InChIKey is FXWSPRRPALZNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5O3/c1-11(19(29)31-2)24-9-27-20(30)28(8-14-15(22)5-12(21)6-16(14)23)13-3-4-17-18(7-13)26-10-25-17/h3-7,9-11H,8H2,1-2H3,(H,25,26)(H,24,27,30).
What are the key properties of methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate?
methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate has a molecular weight of 449.85 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[3H-benzimidazol-5-yl-[(4-chloro-2,6-difluorophenyl)methyl]carbamoyl]amino]methylideneamino]propanoate is sourced from PubChem (CID 71068278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).