ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C23H37N5O3 — CID 111812822

IUPACethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(NC(C)c3ccccc3)CCOCC2)CC1
InChIInChI=1S/C23H37N5O3/c1-3-31-22(29)28-13-9-20(10-14-28)26-21(24)25-17-23(11-15-30-16-12-23)27-18(2)19-7-5-4-6-8-19/h4-8,18,20,27H,3,9-17H2,1-2H3,(H3,24,25,26)
InChIKeyRLFXQNYIFMMSIM-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.41
Rot. Bonds7

About ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111812822) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111812822
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Nameethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(NC(C)c3ccccc3)CCOCC2)CC1
InChIInChI=1S/C23H37N5O3/c1-3-31-22(29)28-13-9-20(10-14-28)26-21(24)25-17-23(11-15-30-16-12-23)27-18(2)19-7-5-4-6-8-19/h4-8,18,20,27H,3,9-17H2,1-2H3,(H3,24,25,26)
InChIKeyRLFXQNYIFMMSIM-UHFFFAOYSA-N
XLogP2.41
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111812835
ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111810218
ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110004826
ethyl 4-[[N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111035745
1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111812851
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111809840
ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042717
ethyl 4-[[2-(dimethylamino)-2-phenylacetyl]amino]piperidine-1-carboxylate
CID 47840553
ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111801062
ethyl 4-[[N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111059073
ethyl 4-(1-phenylethylcarbamoyl)piperidine-1-carboxylate
CID 46798149

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111812822) is ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC2(NC(C)c3ccccc3)CCOCC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is RLFXQNYIFMMSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-3-31-22(29)28-13-9-20(10-14-28)26-21(24)25-17-23(11-15-30-16-12-23)27-18(2)19-7-5-4-6-8-19/h4-8,18,20,27H,3,9-17H2,1-2H3,(H3,24,25,26).
What are the key properties of ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111812822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).