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

C24H39N5O2 — CID 111789470

IUPACethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC2CCN(Cc3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C24H39N5O2/c1-4-31-24(30)29-15-11-22(12-16-29)27-23(25-3)26-17-20-9-13-28(14-10-20)18-21-7-5-19(2)6-8-21/h5-8,20,22H,4,9-18H2,1-3H3,(H2,25,26,27)
InChIKeyHLEVWZYDGJBBBV-UHFFFAOYSA-N
MW429.61 g/mol
LogP2.99
Rot. Bonds6

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

ethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111789470) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111789470
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC Nameethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC2CCN(Cc3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C24H39N5O2/c1-4-31-24(30)29-15-11-22(12-16-29)27-23(25-3)26-17-20-9-13-28(14-10-20)18-21-7-5-19(2)6-8-21/h5-8,20,22H,4,9-18H2,1-3H3,(H2,25,26,27)
InChIKeyHLEVWZYDGJBBBV-UHFFFAOYSA-N
XLogP2.99
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.99
H-Bond Donors ≤ 52
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 4-[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329313
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
ethyl 4-[[N'-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111765861
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 110985940
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
ethyl 4-[[N-[(4-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327855
ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327149
ethyl 4-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327625
ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111799688
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111789470) is ethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCC2CCN(Cc3ccc(C)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is HLEVWZYDGJBBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c1-4-31-24(30)29-15-11-22(12-16-29)27-23(25-3)26-17-20-9-13-28(14-10-20)18-21-7-5-19(2)6-8-21/h5-8,20,22H,4,9-18H2,1-3H3,(H2,25,26,27).
What are the key properties of ethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 429.61 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111789470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).