ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C23H31N5O4 — CID 111061065

IUPACethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(OCCOc3ccccc3)nc2)CC1
InChIInChI=1S/C23H31N5O4/c1-2-30-23(29)28-12-10-19(11-13-28)27-22(24)26-17-18-8-9-21(25-16-18)32-15-14-31-20-6-4-3-5-7-20/h3-9,16,19H,2,10-15,17H2,1H3,(H3,24,26,27)
InChIKeyDHURQDPVRZAHFX-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.56
Rot. Bonds9

About ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111061065) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111061065
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Nameethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(OCCOc3ccccc3)nc2)CC1
InChIInChI=1S/C23H31N5O4/c1-2-30-23(29)28-12-10-19(11-13-28)27-22(24)26-17-18-8-9-21(25-16-18)32-15-14-31-20-6-4-3-5-7-20/h3-9,16,19H,2,10-15,17H2,1H3,(H3,24,26,27)
InChIKeyDHURQDPVRZAHFX-UHFFFAOYSA-N
XLogP2.56
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111061064
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111049528
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111072174
ethyl 4-[[N'-[2-(4-tert-butylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032394
ethyl 4-(3-phenoxypropanoylamino)piperidine-1-carboxylate
CID 31542229
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111097990
ethyl 4-[[N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111071578

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111061065) is ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(OCCOc3ccccc3)nc2)CC1.
What is the InChIKey of ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is DHURQDPVRZAHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-2-30-23(29)28-12-10-19(11-13-28)27-22(24)26-17-18-8-9-21(25-16-18)32-15-14-31-20-6-4-3-5-7-20/h3-9,16,19H,2,10-15,17H2,1H3,(H3,24,26,27).
What are the key properties of ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111061065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).