methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate

C22H34N4O3 — CID 111255011

IUPACmethyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H34N4O3/c1-17-15-25(11-12-29-17)16-19-6-4-5-18(13-19)14-24-22(23-2)26-9-7-20(8-10-26)21(27)28-3/h4-6,13,17,20H,7-12,14-16H2,1-3H3,(H,23,24)
InChIKeyYPMKABWNRCBKLA-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.87
Rot. Bonds5

About methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111255011) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111255011
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Namemethyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C22H34N4O3/c1-17-15-25(11-12-29-17)16-19-6-4-5-18(13-19)14-24-22(23-2)26-9-7-20(8-10-26)21(27)28-3/h4-6,13,17,20H,7-12,14-16H2,1-3H3,(H,23,24)
InChIKeyYPMKABWNRCBKLA-UHFFFAOYSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.87
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

N',3-dimethyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111144848
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111185242
(Z)-2-methyl-N-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]pent-2-enamide
CID 94820446
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(3-methylphenyl)methyl]guanidine
CID 111900889
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxamide
CID 119864301
N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874701
1-(3-methoxypropyl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110973660
N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433993
2-amino-2-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]propanamide;dihydrochloride
CID 119864244
1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-phenylurea
CID 60586672
1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 124839884
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 62439094

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111255011) is methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is YPMKABWNRCBKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-17-15-25(11-12-29-17)16-19-6-4-5-18(13-19)14-24-22(23-2)26-9-7-20(8-10-26)21(27)28-3/h4-6,13,17,20H,7-12,14-16H2,1-3H3,(H,23,24).
What are the key properties of methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 1.87, 5 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-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111255011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).