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

C21H33N5O3 — CID 111156247

IUPACethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2ccc(NC(=O)NC(C)C)cc2)CC1
InChIInChI=1S/C21H33N5O3/c1-5-29-19(27)17-10-12-26(13-11-17)20(22-4)23-14-16-6-8-18(9-7-16)25-21(28)24-15(2)3/h6-9,15,17H,5,10-14H2,1-4H3,(H,22,23)(H2,24,25,28)
InChIKeyXBHKKHCLPLBWOU-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.57
Rot. Bonds6

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

ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156247) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111156247
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Nameethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCc2ccc(NC(=O)NC(C)C)cc2)CC1
InChIInChI=1S/C21H33N5O3/c1-5-29-19(27)17-10-12-26(13-11-17)20(22-4)23-14-16-6-8-18(9-7-16)25-21(28)24-15(2)3/h6-9,15,17H,5,10-14H2,1-4H3,(H,22,23)(H2,24,25,28)
InChIKeyXBHKKHCLPLBWOU-UHFFFAOYSA-N
XLogP2.57
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977312
ethyl 1-[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156645
ethyl 1-[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155540
1-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109444190
ethyl 1-[N-[[4-(diethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156152
ethyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157145
1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110961673
1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111733027
ethyl 1-[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157654
ethyl 1-[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155325
ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156585
ethyl 1-[N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156284

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111156247) is ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCc2ccc(NC(=O)NC(C)C)cc2)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is XBHKKHCLPLBWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-5-29-19(27)17-10-12-26(13-11-17)20(22-4)23-14-16-6-8-18(9-7-16)25-21(28)24-15(2)3/h6-9,15,17H,5,10-14H2,1-4H3,(H,22,23)(H2,24,25,28).
What are the key properties of ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).