N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide

C29H31ClN8O2 — CID 155183828

IUPACN-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C=O)n(C)c2c(CCl)cccc21
InChIInChI=1S/C29H31ClN8O2/c1-5-38-25(17-20(2)33-38)27(40)32-29-34(3)22-12-6-7-13-23(22)36(29)15-8-9-16-37-24-14-10-11-21(18-30)26(24)35(4)28(37)31-19-39/h6-14,17,19H,5,15-16,18H2,1-4H3/b9-8+,31-28+,32-29+
InChIKeyMCYDFXLHCUAEFW-YHEAIWLFSA-N
MW559.07 g/mol
LogP3.59
Rot. Bonds8

About N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 155183828) has the molecular formula C29H31ClN8O2 and a molecular weight of 559.07 g/mol. Its IUPAC name is N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID155183828
Molecular FormulaC29H31ClN8O2
Molecular Weight559.07 g/mol
Exact Mass558.23
IUPAC NameN-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C=O)n(C)c2c(CCl)cccc21
InChIInChI=1S/C29H31ClN8O2/c1-5-38-25(17-20(2)33-38)27(40)32-29-34(3)22-12-6-7-13-23(22)36(29)15-8-9-16-37-24-14-10-11-21(18-30)26(24)35(4)28(37)31-19-39/h6-14,17,19H,5,15-16,18H2,1-4H3/b9-8+,31-28+,32-29+
InChIKeyMCYDFXLHCUAEFW-YHEAIWLFSA-N
XLogP3.59
TPSA96.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 155183828) is N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C=O)n(C)c2c(CCl)cccc21.
What is the InChIKey of N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is MCYDFXLHCUAEFW-YHEAIWLFSA-N. The full InChI is InChI=1S/C29H31ClN8O2/c1-5-38-25(17-20(2)33-38)27(40)32-29-34(3)22-12-6-7-13-23(22)36(29)15-8-9-16-37-24-14-10-11-21(18-30)26(24)35(4)28(37)31-19-39/h6-14,17,19H,5,15-16,18H2,1-4H3/b9-8+,31-28+,32-29+.
What are the key properties of N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 559.07 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-4-[4-(chloromethyl)-2-formylimino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155183828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).