N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine

C21H24N4 — CID 4205346

IUPACN-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine
SMILESCCCCCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21
InChIInChI=1S/C21H24N4/c1-2-3-8-13-25-20-12-7-6-11-19(20)24-21(25)23-15-16-14-22-18-10-5-4-9-17(16)18/h4-7,9-12,14,22H,2-3,8,13,15H2,1H3,(H,23,24)
InChIKeyDFCQUQCLNNINEJ-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.32
Rot. Bonds7

About N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine

N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine (PubChem CID 4205346) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine
PubChem CID4205346
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC NameN-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine
SMILESCCCCCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21
InChIInChI=1S/C21H24N4/c1-2-3-8-13-25-20-12-7-6-11-19(20)24-21(25)23-15-16-14-22-18-10-5-4-9-17(16)18/h4-7,9-12,14,22H,2-3,8,13,15H2,1H3,(H,23,24)
InChIKeyDFCQUQCLNNINEJ-UHFFFAOYSA-N
XLogP5.32
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-(1H-indol-3-ylmethyl)benzimidazol-2-amine
CID 647353
2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 3442786
4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 4592910
1-butyl-N-[(2,3-dimethoxyphenyl)methyl]benzimidazol-2-amine
CID 4265206
2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 3816639
2-[(1-pentylbenzimidazol-2-yl)amino]ethanol
CID 4697809
3-[(1-heptylbenzimidazol-2-yl)amino]propan-1-ol;hydrobromide
CID 2852129
(1-pentylbenzimidazol-2-yl)hydrazine
CID 4136867
4-methyl-N-[2-[[(1-octylbenzimidazol-2-yl)amino]methyl]phenyl]benzenesulfonamide
CID 3753594
1-butyl-N-naphthalen-1-ylbenzimidazol-2-amine
CID 4697787
2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
CID 3736134
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propylbenzimidazol-2-amine
CID 75434623

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine?
The IUPAC name of N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine (CID 4205346) is N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine.
What is the SMILES notation for N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine?
The canonical SMILES for N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine is CCCCCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21.
What is the InChIKey of N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine?
The InChIKey is DFCQUQCLNNINEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-2-3-8-13-25-20-12-7-6-11-19(20)24-21(25)23-15-16-14-22-18-10-5-4-9-17(16)18/h4-7,9-12,14,22H,2-3,8,13,15H2,1H3,(H,23,24).
What are the key properties of N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine?
N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine has a molecular weight of 332.45 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine is sourced from PubChem (CID 4205346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).