butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate

C14H18N4O3 — CID 57019777

IUPACbutylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate
SMILESCCCCNC(=O)OC(=O)N(C)n1cnc2ccccc21
InChIInChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)21-14(20)17(2)18-10-16-11-7-5-6-8-12(11)18/h5-8,10H,3-4,9H2,1-2H3,(H,15,19)
InChIKeySEQHMSXPKIIHEA-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.25
Rot. Bonds4

About butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate

butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate (PubChem CID 57019777) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate.

Molecular Properties

Compound Namebutylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate
PubChem CID57019777
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namebutylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate
SMILESCCCCNC(=O)OC(=O)N(C)n1cnc2ccccc21
InChIInChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)21-14(20)17(2)18-10-16-11-7-5-6-8-12(11)18/h5-8,10H,3-4,9H2,1-2H3,(H,15,19)
InChIKeySEQHMSXPKIIHEA-UHFFFAOYSA-N
XLogP2.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate?
The IUPAC name of butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate (CID 57019777) is butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate.
What is the SMILES notation for butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate?
The canonical SMILES for butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate is CCCCNC(=O)OC(=O)N(C)n1cnc2ccccc21.
What is the InChIKey of butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate?
The InChIKey is SEQHMSXPKIIHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)21-14(20)17(2)18-10-16-11-7-5-6-8-12(11)18/h5-8,10H,3-4,9H2,1-2H3,(H,15,19).
What are the key properties of butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate?
butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate has a molecular weight of 290.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butylcarbamoyl N-(benzimidazol-1-yl)-N-methylcarbamate is sourced from PubChem (CID 57019777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).