N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide

C11H14N6O — CID 151125150

IUPACN-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
SMILESNC(N)=NCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C11H14N6O/c12-11(13)15-4-3-14-10(18)7-1-2-8-9(5-7)17-6-16-8/h1-2,5-6H,3-4H2,(H,14,18)(H,16,17)(H4,12,13,15)
InChIKeyMTAMIVNOLPNAQY-UHFFFAOYSA-N
MW246.27 g/mol
LogP-0.43
Rot. Bonds4

About N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide

N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 151125150) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID151125150
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC NameN-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
SMILESNC(N)=NCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C11H14N6O/c12-11(13)15-4-3-14-10(18)7-1-2-8-9(5-7)17-6-16-8/h1-2,5-6H,3-4H2,(H,14,18)(H,16,17)(H4,12,13,15)
InChIKeyMTAMIVNOLPNAQY-UHFFFAOYSA-N
XLogP-0.43
TPSA122.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 162475318
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312
N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 108542186
N-[2-(2-hydroxyethoxy)ethyl]-3H-benzimidazole-5-carboxamide;hydrochloride
CID 121379529
N-[3-(2-methoxyethoxy)propyl]-3H-benzimidazole-5-carboxamide
CID 60668649
N-[2-(3-hydroxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 162475307
N-[2-[methyl(propan-2-yl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 62635083
N-[2-(4-hydroxycyclohexyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 162475309
N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 62949714

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide (CID 151125150) is N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide is NC(N)=NCCNC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is MTAMIVNOLPNAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c12-11(13)15-4-3-14-10(18)7-1-2-8-9(5-7)17-6-16-8/h1-2,5-6H,3-4H2,(H,14,18)(H,16,17)(H4,12,13,15).
What are the key properties of N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide?
N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 246.27 g/mol, XLogP of -0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 151125150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).