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

C24H38N4O2 — CID 111252863

IUPACmethyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C24H38N4O2/c1-4-25-24(27-15-12-22(13-16-27)23(29)30-3)26-17-20-8-10-21(11-9-20)18-28-14-6-5-7-19(28)2/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,25,26)
InChIKeyJJTGAMDXULPTPZ-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.41
Rot. Bonds6

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

methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252863) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111252863
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Namemethyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C24H38N4O2/c1-4-25-24(27-15-12-22(13-16-27)23(29)30-3)26-17-20-8-10-21(11-9-20)18-28-14-6-5-7-19(28)2/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,25,26)
InChIKeyJJTGAMDXULPTPZ-UHFFFAOYSA-N
XLogP3.41
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
methyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252943
methyl 1-[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253265
methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254517
methyl 1-[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252217
methyl 1-[N'-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252338
methyl 1-[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254216
1-ethyl-3-(2-methoxyethyl)-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110942852
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537
ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156611

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111252863) is methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is JJTGAMDXULPTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-4-25-24(27-15-12-22(13-16-27)23(29)30-3)26-17-20-8-10-21(11-9-20)18-28-14-6-5-7-19(28)2/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,25,26).
What are the key properties of methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 414.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).