heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate

C19H29N3O2 — CID 163361753

IUPACheptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCCCCCOC(=O)Nc1nc2ccc(CCCC)cc2[nH]1
InChIInChI=1S/C19H29N3O2/c1-3-5-7-8-9-13-24-19(23)22-18-20-16-12-11-15(10-6-4-2)14-17(16)21-18/h11-12,14H,3-10,13H2,1-2H3,(H2,20,21,22,23)
InChIKeyRNQZKMZARIAMOV-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.42
Rot. Bonds10

About heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate

heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate (PubChem CID 163361753) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Nameheptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate
PubChem CID163361753
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Nameheptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCCCCCOC(=O)Nc1nc2ccc(CCCC)cc2[nH]1
InChIInChI=1S/C19H29N3O2/c1-3-5-7-8-9-13-24-19(23)22-18-20-16-12-11-15(10-6-4-2)14-17(16)21-18/h11-12,14H,3-10,13H2,1-2H3,(H2,20,21,22,23)
InChIKeyRNQZKMZARIAMOV-UHFFFAOYSA-N
XLogP5.42
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.42
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

propan-2-yl N-(6-butyl-1H-benzimidazol-2-yl)carbamate
CID 163361730
hexadecyl N-(1H-benzimidazol-2-yl)carbamate
CID 140968781
(6-butyl-1H-benzimidazol-2-yl)cyanamide
CID 20548382
methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 70630653
methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 71323488
N-(6-dodecoxy-1H-benzimidazol-2-yl)benzamide
CID 57099013
propyl N-[6-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-benzimidazol-2-yl]carbamate
CID 154418731
ethyl N-(6-chlorosulfonyl-1H-benzimidazol-2-yl)carbamate;hydrochloride
CID 88721459
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
ethyl N-[6-[2-(4-methylphenyl)ethenyl]-1H-benzimidazol-2-yl]carbamate
CID 4109942
methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate
CID 13093625
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986

Frequently Asked Questions

What is the IUPAC name of heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate (CID 163361753) is heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate is CCCCCCCOC(=O)Nc1nc2ccc(CCCC)cc2[nH]1.
What is the InChIKey of heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate?
The InChIKey is RNQZKMZARIAMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-3-5-7-8-9-13-24-19(23)22-18-20-16-12-11-15(10-6-4-2)14-17(16)21-18/h11-12,14H,3-10,13H2,1-2H3,(H2,20,21,22,23).
What are the key properties of heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate?
heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate has a molecular weight of 331.46 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 163361753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).