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

C18H18N4O4 — CID 142734497

IUPACbenzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate
SMILESO=C(NCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1)OCc1ccccc1
InChIInChI=1S/C18H18N4O4/c23-18(26-12-13-5-2-1-3-6-13)19-10-4-7-17-20-15-9-8-14(22(24)25)11-16(15)21-17/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,23)(H,20,21)
InChIKeyZBBOOTXWOOGSBV-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.33
Rot. Bonds7

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

benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate (PubChem CID 142734497) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate
PubChem CID142734497
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namebenzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate
SMILESO=C(NCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1)OCc1ccccc1
InChIInChI=1S/C18H18N4O4/c23-18(26-12-13-5-2-1-3-6-13)19-10-4-7-17-20-15-9-8-14(22(24)25)11-16(15)21-17/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,23)(H,20,21)
InChIKeyZBBOOTXWOOGSBV-UHFFFAOYSA-N
XLogP3.33
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate
CID 142734525
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
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benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate
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benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
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6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
benzyl N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]carbamate
CID 2065366
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
5-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472503
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
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CID 139827231

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate?
The IUPAC name of benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate (CID 142734497) is benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate is O=C(NCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate?
The InChIKey is ZBBOOTXWOOGSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-18(26-12-13-5-2-1-3-6-13)19-10-4-7-17-20-15-9-8-14(22(24)25)11-16(15)21-17/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,23)(H,20,21).
What are the key properties of benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate?
benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate has a molecular weight of 354.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]carbamate is sourced from PubChem (CID 142734497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).