benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate

C18H18BrN3O2 — CID 142734525

IUPACbenzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate
SMILESO=C(NCCCc1nc2ccc(Br)cc2[nH]1)OCc1ccccc1
InChIInChI=1S/C18H18BrN3O2/c19-14-8-9-15-16(11-14)22-17(21-15)7-4-10-20-18(23)24-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,20,23)(H,21,22)
InChIKeyJTZNWKHDQFGLDE-UHFFFAOYSA-N
MW388.27 g/mol
LogP4.18
Rot. Bonds6

About benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate

benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate (PubChem CID 142734525) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate
PubChem CID142734525
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Namebenzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate
SMILESO=C(NCCCc1nc2ccc(Br)cc2[nH]1)OCc1ccccc1
InChIInChI=1S/C18H18BrN3O2/c19-14-8-9-15-16(11-14)22-17(21-15)7-4-10-20-18(23)24-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,20,23)(H,21,22)
InChIKeyJTZNWKHDQFGLDE-UHFFFAOYSA-N
XLogP4.18
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.18
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

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benzyl N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]carbamate
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benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
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benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
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3-(6-bromo-1H-benzimidazol-2-yl)propan-1-ol
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benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
CID 55874161
benzyl N-(8-bromooctyl)carbamate
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benzyl N-[3-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]carbamate
CID 68968543
9H-fluoren-9-ylmethyl N-[3-(7-bromo-4-oxo-3H-quinazolin-2-yl)propyl]carbamate
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benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate?
The IUPAC name of benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate (CID 142734525) is benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate is O=C(NCCCc1nc2ccc(Br)cc2[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate?
The InChIKey is JTZNWKHDQFGLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c19-14-8-9-15-16(11-14)22-17(21-15)7-4-10-20-18(23)24-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,20,23)(H,21,22).
What are the key properties of benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate?
benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate has a molecular weight of 388.27 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate is sourced from PubChem (CID 142734525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).