benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate

C22H28N4O2 — CID 20577728

IUPACbenzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate
SMILESO=C(NCCCCCCNCc1nc2ccccc2[nH]1)OCc1ccccc1
InChIInChI=1S/C22H28N4O2/c27-22(28-17-18-10-4-3-5-11-18)24-15-9-2-1-8-14-23-16-21-25-19-12-6-7-13-20(19)26-21/h3-7,10-13,23H,1-2,8-9,14-17H2,(H,24,27)(H,25,26)
InChIKeyMCXGBROTTZNLRD-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.14
Rot. Bonds11

About benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate

benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate (PubChem CID 20577728) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate
PubChem CID20577728
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Namebenzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate
SMILESO=C(NCCCCCCNCc1nc2ccccc2[nH]1)OCc1ccccc1
InChIInChI=1S/C22H28N4O2/c27-22(28-17-18-10-4-3-5-11-18)24-15-9-2-1-8-14-23-16-21-25-19-12-6-7-13-20(19)26-21/h3-7,10-13,23H,1-2,8-9,14-17H2,(H,24,27)(H,25,26)
InChIKeyMCXGBROTTZNLRD-UHFFFAOYSA-N
XLogP4.14
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.14
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-(1H-benzimidazol-2-ylmethylamino)butyl]acetamide
CID 126714287
benzyl N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]carbamate
CID 2065366
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
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benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate
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benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate
CID 55939947
N'-(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
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benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate
CID 142734497
1H-benzimidazol-2-ylmethyl N-(hydroxymethyl)carbamate;yttrium
CID 171659142
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate?
The IUPAC name of benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate (CID 20577728) is benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate.
What is the SMILES notation for benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate?
The canonical SMILES for benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate is O=C(NCCCCCCNCc1nc2ccccc2[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate?
The InChIKey is MCXGBROTTZNLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-22(28-17-18-10-4-3-5-11-18)24-15-9-2-1-8-14-23-16-21-25-19-12-6-7-13-20(19)26-21/h3-7,10-13,23H,1-2,8-9,14-17H2,(H,24,27)(H,25,26).
What are the key properties of benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate?
benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate has a molecular weight of 380.49 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate is sourced from PubChem (CID 20577728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).