tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate

C15H27N3O2 — CID 141036536

IUPACtert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate
SMILESCCCCCCC(NC(=O)OC(C)(C)C)c1ncc[nH]1
InChIInChI=1S/C15H27N3O2/c1-5-6-7-8-9-12(13-16-10-11-17-13)18-14(19)20-15(2,3)4/h10-12H,5-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyKQFOIDYVCRSZBH-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.95
Rot. Bonds7

About tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate

tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate (PubChem CID 141036536) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate
PubChem CID141036536
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate
SMILESCCCCCCC(NC(=O)OC(C)(C)C)c1ncc[nH]1
InChIInChI=1S/C15H27N3O2/c1-5-6-7-8-9-12(13-16-10-11-17-13)18-14(19)20-15(2,3)4/h10-12H,5-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyKQFOIDYVCRSZBH-UHFFFAOYSA-N
XLogP3.95
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.95
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

tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate
CID 90777613
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
[1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
CID 68893984
tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate
CID 21084516
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate?
The IUPAC name of tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate (CID 141036536) is tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate is CCCCCCC(NC(=O)OC(C)(C)C)c1ncc[nH]1.
What is the InChIKey of tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate?
The InChIKey is KQFOIDYVCRSZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-5-6-7-8-9-12(13-16-10-11-17-13)18-14(19)20-15(2,3)4/h10-12H,5-9H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate?
tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate has a molecular weight of 281.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate is sourced from PubChem (CID 141036536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).