ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H31N5O3 — CID 111329982

IUPACethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCCOc1ncccc1CN/C(=N\C)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H31N5O3/c1-4-13-27-17-15(7-6-10-21-17)14-22-18(20-3)23-16-8-11-24(12-9-16)19(25)26-5-2/h6-7,10,16H,4-5,8-9,11-14H2,1-3H3,(H2,20,22,23)
InChIKeyMELWPDSKFMLGJE-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.16
Rot. Bonds7

About ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329982) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329982
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Nameethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCCOc1ncccc1CN/C(=N\C)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H31N5O3/c1-4-13-27-17-15(7-6-10-21-17)14-22-18(20-3)23-16-8-11-24(12-9-16)19(25)26-5-2/h6-7,10,16H,4-5,8-9,11-14H2,1-3H3,(H2,20,22,23)
InChIKeyMELWPDSKFMLGJE-UHFFFAOYSA-N
XLogP2.16
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163672
ethyl 4-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111788506
ethyl 4-[[N'-methyl-N-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111968839
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111083465
2-methyl-1-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019441
ethyl 4-[[N'-methyl-N-(2-quinolin-8-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329525
ethyl 4-[[N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329876
ethyl 4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328763
ethyl 4-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327230
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909649
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111329982) is ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCCOc1ncccc1CN/C(=N\C)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is MELWPDSKFMLGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-4-13-27-17-15(7-6-10-21-17)14-22-18(20-3)23-16-8-11-24(12-9-16)19(25)26-5-2/h6-7,10,16H,4-5,8-9,11-14H2,1-3H3,(H2,20,22,23).
What are the key properties of ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).