N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide

C19H20Cl2N4O2 — CID 142068066

IUPACN-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide
SMILESCCCCNCc1ccc(NC(=O)n2c(=O)[nH]c3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C19H20Cl2N4O2/c1-2-3-8-22-11-12-4-6-13(7-5-12)23-18(26)25-17-10-15(21)14(20)9-16(17)24-19(25)27/h4-7,9-10,22H,2-3,8,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyJQMKGGABYQUBPB-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.61
Rot. Bonds6

About N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide

N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide (PubChem CID 142068066) has the molecular formula C19H20Cl2N4O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide
PubChem CID142068066
Molecular FormulaC19H20Cl2N4O2
Molecular Weight407.30 g/mol
Exact Mass406.10
IUPAC NameN-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide
SMILESCCCCNCc1ccc(NC(=O)n2c(=O)[nH]c3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C19H20Cl2N4O2/c1-2-3-8-22-11-12-4-6-13(7-5-12)23-18(26)25-17-10-15(21)14(20)9-16(17)24-19(25)27/h4-7,9-10,22H,2-3,8,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyJQMKGGABYQUBPB-UHFFFAOYSA-N
XLogP4.61
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride
CID 142068065
5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide
CID 142067946
5-amino-N-(4-chlorophenyl)-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874390
N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide
CID 70094602
6-[2-(diethylamino)ethyl]-2-oxo-N-(4-propan-2-ylphenyl)-3H-benzimidazole-1-carboxamide
CID 23393837
N-[4-[(2-aminoethylamino)methyl]phenyl]acetamide
CID 60887172
2-(butylamino)-N-(4-ethylphenyl)acetamide
CID 108993075
1-[4-(butylaminomethyl)phenyl]octan-1-one
CID 142267372
N-[4-(propylaminomethyl)phenyl]morpholine-4-carboxamide
CID 106911473
6-[2-(diethylamino)ethyl]-N-(3-methylphenyl)-2-oxo-3H-benzimidazole-1-carboxamide;ethane
CID 142169951
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide?
The IUPAC name of N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide (CID 142068066) is N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide.
What is the SMILES notation for N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide?
The canonical SMILES for N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide is CCCCNCc1ccc(NC(=O)n2c(=O)[nH]c3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide?
The InChIKey is JQMKGGABYQUBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2/c1-2-3-8-22-11-12-4-6-13(7-5-12)23-18(26)25-17-10-15(21)14(20)9-16(17)24-19(25)27/h4-7,9-10,22H,2-3,8,11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide?
N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide has a molecular weight of 407.30 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide is sourced from PubChem (CID 142068066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).