methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate

C20H30N4O3 — CID 111254357

IUPACmethyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccc(N2CCOCC2)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H30N4O3/c1-21-20(24-9-7-17(8-10-24)19(25)26-2)22-15-16-3-5-18(6-4-16)23-11-13-27-14-12-23/h3-6,17H,7-15H2,1-2H3,(H,21,22)
InChIKeyIWVIOUWNQNTNRA-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.48
Rot. Bonds4

About methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254357) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254357
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Namemethyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccc(N2CCOCC2)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H30N4O3/c1-21-20(24-9-7-17(8-10-24)19(25)26-2)22-15-16-3-5-18(6-4-16)23-11-13-27-14-12-23/h3-6,17H,7-15H2,1-2H3,(H,21,22)
InChIKeyIWVIOUWNQNTNRA-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253707
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
methyl 1-[N'-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253871
methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
ethyl 1-[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155325
ethyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993724
4-(furan-2-carbonyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111168898
methyl 1-[N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253386
3-(4-methoxyphenyl)-N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111731621
methyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111254357) is methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCc1ccc(N2CCOCC2)cc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is IWVIOUWNQNTNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-21-20(24-9-7-17(8-10-24)19(25)26-2)22-15-16-3-5-18(6-4-16)23-11-13-27-14-12-23/h3-6,17H,7-15H2,1-2H3,(H,21,22).
What are the key properties of methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 374.49 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).