ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate

C19H29N4O3+ — CID 7316418

IUPACethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC[NH+](Cc3cccnc3)CC2)CC1
InChIInChI=1S/C19H28N4O3/c1-2-26-19(25)23-12-10-22(11-13-23)18(24)17-5-8-21(9-6-17)15-16-4-3-7-20-14-16/h3-4,7,14,17H,2,5-6,8-13,15H2,1H3/p+1
InChIKeyLQAHXLGNUWWHNR-UHFFFAOYSA-O
MW361.47 g/mol
LogP0.18
Rot. Bonds4

About ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate (PubChem CID 7316418) has the molecular formula C19H29N4O3+ and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
PubChem CID7316418
Molecular FormulaC19H29N4O3+
Molecular Weight361.47 g/mol
Exact Mass361.22
IUPAC Nameethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC[NH+](Cc3cccnc3)CC2)CC1
InChIInChI=1S/C19H28N4O3/c1-2-26-19(25)23-12-10-22(11-13-23)18(24)17-5-8-21(9-6-17)15-16-4-3-7-20-14-16/h3-4,7,14,17H,2,5-6,8-13,15H2,1H3/p+1
InChIKeyLQAHXLGNUWWHNR-UHFFFAOYSA-O
XLogP0.18
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7317075
ethyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 30148055
ethyl 4-(3-pyridin-3-ylpropanoylamino)piperidine-1-carboxylate
CID 31369357
ethyl 4-(pyridin-3-ylmethylcarbamoylamino)piperidine-1-carboxylate
CID 110706271
ethyl 4-[[3-oxo-3-(pyridin-3-ylmethylamino)propyl]amino]piperidine-1-carboxylate
CID 109023489
ethyl 4-[acetyl-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]amino]piperidine-1-carboxylate
CID 113122149
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl (2S)-1-(pyridin-3-ylmethyl)aziridin-1-ium-2-carboxylate
CID 7030576
ethyl 4-(cyclohexanecarbonyl)piperazine-1-carboxylate
CID 750615
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate (CID 7316418) is ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CC[NH+](Cc3cccnc3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is LQAHXLGNUWWHNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N4O3/c1-2-26-19(25)23-12-10-22(11-13-23)18(24)17-5-8-21(9-6-17)15-16-4-3-7-20-14-16/h3-4,7,14,17H,2,5-6,8-13,15H2,1H3/p+1.
What are the key properties of ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 7316418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).