methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate

C20H32N4O3 — CID 111375505

IUPACmethyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C20H32N4O3/c1-21-20(22-10-6-5-9-19(25)26-2)23-15-17-7-3-4-8-18(17)16-24-11-13-27-14-12-24/h3-4,7-8H,5-6,9-16H2,1-2H3,(H2,21,22,23)
InChIKeyXHYICMYMRVOLAU-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.53
Rot. Bonds9

About methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate

methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate (PubChem CID 111375505) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate
PubChem CID111375505
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Namemethyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C20H32N4O3/c1-21-20(22-10-6-5-9-19(25)26-2)23-15-17-7-3-4-8-18(17)16-24-11-13-27-14-12-24/h3-4,7-8H,5-6,9-16H2,1-2H3,(H2,21,22,23)
InChIKeyXHYICMYMRVOLAU-UHFFFAOYSA-N
XLogP1.53
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate with MolForge

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Related Compounds

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide
CID 111373931
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374745
tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111374961
1-(3-anilinopropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374094
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111375743
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-(2-ethoxyethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374440
methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111175263
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374906
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786284

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate (CID 111375505) is methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate is C/N=C(\NCCCCC(=O)OC)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate?
The InChIKey is XHYICMYMRVOLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-21-20(22-10-6-5-9-19(25)26-2)23-15-17-7-3-4-8-18(17)16-24-11-13-27-14-12-24/h3-4,7-8H,5-6,9-16H2,1-2H3,(H2,21,22,23).
What are the key properties of methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate?
methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate has a molecular weight of 376.50 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111375505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).