tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate

C17H28N4O3 — CID 122158139

IUPACtert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(Cc2ncc[nH]2)CC1
InChIInChI=1S/C17H28N4O3/c1-17(2,3)24-16(23)20-7-4-15(22)21-10-5-13(6-11-21)12-14-18-8-9-19-14/h8-9,13H,4-7,10-12H2,1-3H3,(H,18,19)(H,20,23)
InChIKeyDDLBKYNZCVZTIT-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.11
Rot. Bonds5

About tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 122158139) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID122158139
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nametert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(Cc2ncc[nH]2)CC1
InChIInChI=1S/C17H28N4O3/c1-17(2,3)24-16(23)20-7-4-15(22)21-10-5-13(6-11-21)12-14-18-8-9-19-14/h8-9,13H,4-7,10-12H2,1-3H3,(H,18,19)(H,20,23)
InChIKeyDDLBKYNZCVZTIT-UHFFFAOYSA-N
XLogP2.11
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[4-(1H-imidazol-2-ylmethyl)piperidine-1-carbonyl]azetidine-1-carboxylate
CID 122153351
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
CID 175251955
tert-butyl N-[2-(1-butanoylpiperidin-4-yl)ethyl]carbamate
CID 177056107
tert-butyl N-[3-(4-ethenylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 172590820
tert-butyl N-[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919244
tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919554
tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919430
tert-butyl N-[3-oxo-3-[4-[[2-(4-propan-2-ylphenoxy)propanoylamino]methyl]piperidin-1-yl]propyl]carbamate
CID 108919318
[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone
CID 122153352
tert-butyl N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]carbamate
CID 78813690
tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate (CID 122158139) is tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCC(Cc2ncc[nH]2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is DDLBKYNZCVZTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-17(2,3)24-16(23)20-7-4-15(22)21-10-5-13(6-11-21)12-14-18-8-9-19-14/h8-9,13H,4-7,10-12H2,1-3H3,(H,18,19)(H,20,23).
What are the key properties of tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 336.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 122158139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).