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

C24H39N5O2 — CID 111156611

IUPACethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccc(CN2CCN(C)CC2)cc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C24H39N5O2/c1-4-25-24(29-12-10-22(11-13-29)23(30)31-5-2)26-18-20-6-8-21(9-7-20)19-28-16-14-27(3)15-17-28/h6-9,22H,4-5,10-19H2,1-3H3,(H,25,26)
InChIKeyUANHDUZNGMERGE-UHFFFAOYSA-N
MW429.61 g/mol
LogP2.17
Rot. Bonds7

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

ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156611) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111156611
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC Nameethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccc(CN2CCN(C)CC2)cc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C24H39N5O2/c1-4-25-24(29-12-10-22(11-13-29)23(30)31-5-2)26-18-20-6-8-21(9-7-20)19-28-16-14-27(3)15-17-28/h6-9,22H,4-5,10-19H2,1-3H3,(H,25,26)
InChIKeyUANHDUZNGMERGE-UHFFFAOYSA-N
XLogP2.17
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154936
ethyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155541
ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111155802
ethyl 1-[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157332
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
ethyl 1-[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157345
ethyl 1-[N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111156369
ethyl 1-[N'-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154913
ethyl 1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154920
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
ethyl 4-[[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328047

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111156611) is ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\Cc1ccc(CN2CCN(C)CC2)cc1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is UANHDUZNGMERGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c1-4-25-24(29-12-10-22(11-13-29)23(30)31-5-2)26-18-20-6-8-21(9-7-20)19-28-16-14-27(3)15-17-28/h6-9,22H,4-5,10-19H2,1-3H3,(H,25,26).
What are the key properties of ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 429.61 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).