N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide

C18H22N4O2 — CID 127254570

IUPACN-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide
SMILESO=C(CCCCCn1cccc1)Nc1ccc2nc(CO)[nH]c2c1
InChIInChI=1S/C18H22N4O2/c23-13-17-20-15-8-7-14(12-16(15)21-17)19-18(24)6-2-1-3-9-22-10-4-5-11-22/h4-5,7-8,10-12,23H,1-3,6,9,13H2,(H,19,24)(H,20,21)
InChIKeyUSGSOTXNZBSEFE-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.06
Rot. Bonds8

About N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide

N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide (PubChem CID 127254570) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide
PubChem CID127254570
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide
SMILESO=C(CCCCCn1cccc1)Nc1ccc2nc(CO)[nH]c2c1
InChIInChI=1S/C18H22N4O2/c23-13-17-20-15-8-7-14(12-16(15)21-17)19-18(24)6-2-1-3-9-22-10-4-5-11-22/h4-5,7-8,10-12,23H,1-3,6,9,13H2,(H,19,24)(H,20,21)
InChIKeyUSGSOTXNZBSEFE-UHFFFAOYSA-N
XLogP3.06
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.06
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-(2-methyl-3H-benzimidazol-5-yl)-6-pyrrol-1-ylhexanamide
CID 127255298
3-(2,5-dimethylpyrrol-1-yl)-N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]propanamide
CID 110204597
4-hydroxy-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 79204355
N-(4-methyl-2-oxo-1H-quinolin-7-yl)-6-pyrrol-1-ylhexanamide
CID 127254662
N-(2-ethyl-3H-benzimidazol-5-yl)-3-(methylamino)propanamide
CID 96675307
N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-3-pyrazol-1-ylpropanamide
CID 131908353
N-(3-anilino-3-oxopropyl)-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
CID 74240019
N-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-6-pyrrol-1-ylhexanamide
CID 127254540
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide
CID 127254983
2-[(1,6-dimethyl-4-oxo-3-pyridinyl)oxy]-N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]acetamide
CID 125431781
N-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-phenylacetamide
CID 51044165
2-chloro-N-[2-(1-methylpyrrol-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 53357349

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide?
The IUPAC name of N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide (CID 127254570) is N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide?
The canonical SMILES for N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide is O=C(CCCCCn1cccc1)Nc1ccc2nc(CO)[nH]c2c1.
What is the InChIKey of N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide?
The InChIKey is USGSOTXNZBSEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-13-17-20-15-8-7-14(12-16(15)21-17)19-18(24)6-2-1-3-9-22-10-4-5-11-22/h4-5,7-8,10-12,23H,1-3,6,9,13H2,(H,19,24)(H,20,21).
What are the key properties of N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide?
N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide has a molecular weight of 326.40 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-6-pyrrol-1-ylhexanamide is sourced from PubChem (CID 127254570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).