tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride

C23H49ClN4O4 — CID 158552486

IUPACtert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride
SMILESC.C.CCNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.CCNC(=O)C1CCCNC1.Cl
InChIInChI=1S/C13H24N2O3.C8H16N2O.2CH4.ClH/c1-5-14-11(16)10-7-6-8-15(9-10)12(17)18-13(2,3)4;1-2-10-8(11)7-4-3-5-9-6-7;;;/h10H,5-9H2,1-4H3,(H,14,16);7,9H,2-6H2,1H3,(H,10,11);2*1H4;1H
InChIKeyLSEDUTAYZWNCTA-UHFFFAOYSA-N
MW481.12 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride

tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride (PubChem CID 158552486) has the molecular formula C23H49ClN4O4 and a molecular weight of 481.12 g/mol. Its IUPAC name is tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride
PubChem CID158552486
Molecular FormulaC23H49ClN4O4
Molecular Weight481.12 g/mol
Exact Mass480.34
IUPAC Nametert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride
SMILESC.C.CCNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.CCNC(=O)C1CCCNC1.Cl
InChIInChI=1S/C13H24N2O3.C8H16N2O.2CH4.ClH/c1-5-14-11(16)10-7-6-8-15(9-10)12(17)18-13(2,3)4;1-2-10-8(11)7-4-3-5-9-6-7;;;/h10H,5-9H2,1-4H3,(H,14,16);7,9H,2-6H2,1H3,(H,10,11);2*1H4;1H
InChIKeyLSEDUTAYZWNCTA-UHFFFAOYSA-N
XLogP3.59
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.12
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-(piperidine-3-carbonyl)piperazine-1-carboxylate
CID 45791931
3-Carbamoyl-piperidine-1-carboxylic acid tert-butyl ester
CID 14661895
Ethyl 4-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]piperidine-1-carboxylate
CID 172434649
Tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 50986435
Ethyl 4-({3-[(3-methylbutyl)carbamoyl]piperidin-1-YL}sulfonyl)piperazine-1-carboxylate
CID 4298614
1-Piperidinecarboxylic acid, 3-[(methoxymethylamino)carbonyl]-, 1,1-dimethylethyl ester
CID 54772388
Tert-butyl 4-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 60595624
tert-butyl N-[1-(1-acetylpiperidine-3-carbonyl)-3,3-dimethylpiperidin-4-yl]carbamate
CID 119040484
tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 157130990
tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 158445212
Ethyl 4-[(3-{[2-(dimethylamino)ethyl]carbamoyl}piperidin-1-YL)sulfonyl]piperazine-1-carboxylate
CID 4398329
Tert-butyl 3-[(piperidin-3-yl)carbamoyl]piperidine-1-carboxylate
CID 24689383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride?
The IUPAC name of tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride (CID 158552486) is tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride.
What is the SMILES notation for tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride?
The canonical SMILES for tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride is C.C.CCNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.CCNC(=O)C1CCCNC1.Cl.
What is the InChIKey of tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride?
The InChIKey is LSEDUTAYZWNCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3.C8H16N2O.2CH4.ClH/c1-5-14-11(16)10-7-6-8-15(9-10)12(17)18-13(2,3)4;1-2-10-8(11)7-4-3-5-9-6-7;;;/h10H,5-9H2,1-4H3,(H,14,16);7,9H,2-6H2,1H3,(H,10,11);2*1H4;1H.
What are the key properties of tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride?
tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride has a molecular weight of 481.12 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride is sourced from PubChem (CID 158552486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).