N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

C19H17ClN4O3 — CID 9142358

IUPACN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)N/N=C\c3cc(Cl)c4c(c3)OCO4)ccc21
InChIInChI=1S/C19H17ClN4O3/c1-3-24-11(2)22-15-8-13(4-5-16(15)24)19(25)23-21-9-12-6-14(20)18-17(7-12)26-10-27-18/h4-9H,3,10H2,1-2H3,(H,23,25)/b21-9-
InChIKeyQDRXFSQAKNJPMX-NKVSQWTQSA-N
MW384.82 g/mol
LogP3.51
Rot. Bonds4

About N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide

N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (PubChem CID 9142358) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
PubChem CID9142358
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC NameN-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)N/N=C\c3cc(Cl)c4c(c3)OCO4)ccc21
InChIInChI=1S/C19H17ClN4O3/c1-3-24-11(2)22-15-8-13(4-5-16(15)24)19(25)23-21-9-12-6-14(20)18-17(7-12)26-10-27-18/h4-9H,3,10H2,1-2H3,(H,23,25)/b21-9-
InChIKeyQDRXFSQAKNJPMX-NKVSQWTQSA-N
XLogP3.51
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6085667
1-ethyl-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 136721256
1-ethyl-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425
N-[(4-acetamidophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2368148
1-ethyl-N-[(2-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2641917
1-ethyl-2-methyl-N-[[4-(N-methylanilino)phenyl]methylideneamino]benzimidazole-5-carboxamide
CID 4210674
N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2330054
1-ethyl-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 6902346
N-[(4-butoxyphenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 3485700
1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 4680774
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 42991014
N-[(2-bromophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 5235917

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide (CID 9142358) is N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)N/N=C\c3cc(Cl)c4c(c3)OCO4)ccc21.
What is the InChIKey of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
The InChIKey is QDRXFSQAKNJPMX-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-3-24-11(2)22-15-8-13(4-5-16(15)24)19(25)23-21-9-12-6-14(20)18-17(7-12)26-10-27-18/h4-9H,3,10H2,1-2H3,(H,23,25)/b21-9-.
What are the key properties of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide?
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide has a molecular weight of 384.82 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 9142358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).