ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H32N6O3 — CID 111067270

IUPACethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(NC(=O)NC(C)C)cc2)CC1
InChIInChI=1S/C20H32N6O3/c1-4-29-20(28)26-11-9-17(10-12-26)24-18(21)22-13-15-5-7-16(8-6-15)25-19(27)23-14(2)3/h5-8,14,17H,4,9-13H2,1-3H3,(H3,21,22,24)(H2,23,25,27)
InChIKeyQSQXGNCESGEICI-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.24
Rot. Bonds6

About ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111067270) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111067270
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC Nameethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(NC(=O)NC(C)C)cc2)CC1
InChIInChI=1S/C20H32N6O3/c1-4-29-20(28)26-11-9-17(10-12-26)24-18(21)22-13-15-5-7-16(8-6-15)25-19(27)23-14(2)3/h5-8,14,17H,4,9-13H2,1-3H3,(H3,21,22,24)(H2,23,25,27)
InChIKeyQSQXGNCESGEICI-UHFFFAOYSA-N
XLogP2.24
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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'-[[3-(3-methylbutanoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111077684
ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111069418
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071805
ethyl 4-[[N'-[[3-(butanoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111061623
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111067270) is ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(NC(=O)NC(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is QSQXGNCESGEICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-4-29-20(28)26-11-9-17(10-12-26)24-18(21)22-13-15-5-7-16(8-6-15)25-19(27)23-14(2)3/h5-8,14,17H,4,9-13H2,1-3H3,(H3,21,22,24)(H2,23,25,27).
What are the key properties of ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 404.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111067270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).