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

C19H31N5O3 — CID 111083465

IUPACethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCCCOc1ncccc1C/N=C(\N)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H31N5O3/c1-3-5-13-27-17-15(7-6-10-21-17)14-22-18(20)23-16-8-11-24(12-9-16)19(25)26-4-2/h6-7,10,16H,3-5,8-9,11-14H2,1-2H3,(H3,20,22,23)
InChIKeyKBZGZFQKIABPEV-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.29
Rot. Bonds8

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

ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111083465) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111083465
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Nameethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCCCOc1ncccc1C/N=C(\N)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H31N5O3/c1-3-5-13-27-17-15(7-6-10-21-17)14-22-18(20)23-16-8-11-24(12-9-16)19(25)26-4-2/h6-7,10,16H,3-5,8-9,11-14H2,1-2H3,(H3,20,22,23)
InChIKeyKBZGZFQKIABPEV-UHFFFAOYSA-N
XLogP2.29
TPSA102.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111050747
ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111049528
ethyl 4-[[N'-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111751902
ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329982
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812908
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036680
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111036679
ethyl 4-[[N'-(1H-pyrazol-5-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111070173
ethyl 4-[[N'-[[2-(4-chlorophenyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111097043

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111083465) is ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCCCOc1ncccc1C/N=C(\N)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is KBZGZFQKIABPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-3-5-13-27-17-15(7-6-10-21-17)14-22-18(20)23-16-8-11-24(12-9-16)19(25)26-4-2/h6-7,10,16H,3-5,8-9,11-14H2,1-2H3,(H3,20,22,23).
What are the key properties of ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(2-butoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111083465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).