ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C22H35N5O3 — CID 111069418

IUPACethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(N3CCC(CO)CC3)cc2)CC1
InChIInChI=1S/C22H35N5O3/c1-2-30-22(29)27-13-9-19(10-14-27)25-21(23)24-15-17-3-5-20(6-4-17)26-11-7-18(16-28)8-12-26/h3-6,18-19,28H,2,7-16H2,1H3,(H3,23,24,25)
InChIKeyIKKVSBZXYNYVDX-UHFFFAOYSA-N
MW417.55 g/mol
LogP1.92
Rot. Bonds6

About ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111069418) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111069418
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Nameethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(N3CCC(CO)CC3)cc2)CC1
InChIInChI=1S/C22H35N5O3/c1-2-30-22(29)27-13-9-19(10-14-27)25-21(23)24-15-17-3-5-20(6-4-17)26-11-7-18(16-28)8-12-26/h3-6,18-19,28H,2,7-16H2,1H3,(H3,23,24,25)
InChIKeyIKKVSBZXYNYVDX-UHFFFAOYSA-N
XLogP1.92
TPSA103.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071805
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
ethyl 4-[[N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111047265
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067270
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328397
ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044
1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069380

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111069418) is ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(N3CCC(CO)CC3)cc2)CC1.
What is the InChIKey of ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is IKKVSBZXYNYVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-2-30-22(29)27-13-9-19(10-14-27)25-21(23)24-15-17-3-5-20(6-4-17)26-11-7-18(16-28)8-12-26/h3-6,18-19,28H,2,7-16H2,1H3,(H3,23,24,25).
What are the key properties of ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111069418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).