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

C19H21Cl3N4O2 — CID 142068065

IUPACN-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride
SMILESCCCCNCc1ccc(NC(=O)n2c(=O)[nH]c3cc(Cl)c(Cl)cc32)cc1.Cl
InChIInChI=1S/C19H20Cl2N4O2.ClH/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);1H
InChIKeyOTZBPIXLVDYWJF-UHFFFAOYSA-N
MW443.76 g/mol
LogP5.03
Rot. Bonds6

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

N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride (PubChem CID 142068065) has the molecular formula C19H21Cl3N4O2 and a molecular weight of 443.76 g/mol. Its IUPAC name is N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride
PubChem CID142068065
Molecular FormulaC19H21Cl3N4O2
Molecular Weight443.76 g/mol
Exact Mass442.07
IUPAC NameN-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride
SMILESCCCCNCc1ccc(NC(=O)n2c(=O)[nH]c3cc(Cl)c(Cl)cc32)cc1.Cl
InChIInChI=1S/C19H20Cl2N4O2.ClH/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);1H
InChIKeyOTZBPIXLVDYWJF-UHFFFAOYSA-N
XLogP5.03
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.76
LogP ≤ 55.03
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
CID 142068066
5,6-dichloro-N-[4-[(heptylamino)methyl]phenyl]-2-oxo-3H-benzimidazole-1-carboxamide
CID 142067946
N-[4-(aminomethyl)phenyl]-5-chloro-2-oxo-3H-benzimidazole-1-carboxamide
CID 70094602
5-amino-N-(4-chlorophenyl)-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874390
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-[[2-(3-chlorophenyl)ethylamino]methyl]phenyl]acetamide;hydrochloride
CID 155821876
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride?
The IUPAC name of N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride (CID 142068065) is N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride is CCCCNCc1ccc(NC(=O)n2c(=O)[nH]c3cc(Cl)c(Cl)cc32)cc1.Cl.
What is the InChIKey of N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride?
The InChIKey is OTZBPIXLVDYWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2.ClH/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);1H.
What are the key properties of N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride?
N-[4-(butylaminomethyl)phenyl]-5,6-dichloro-2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride has a molecular weight of 443.76 g/mol, XLogP of 5.03, 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;hydrochloride is sourced from PubChem (CID 142068065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).