methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate

C18H29N3O2 — CID 111172561

IUPACmethyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NC(C)CCc1ccccc1
InChIInChI=1S/C18H29N3O2/c1-15(12-13-16-9-5-4-6-10-16)21-18(19-2)20-14-8-7-11-17(22)23-3/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,19,20,21)
InChIKeyVJHPNGRAPBRBLZ-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.52
Rot. Bonds9

About methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate

methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate (PubChem CID 111172561) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
PubChem CID111172561
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Namemethyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NC(C)CCc1ccccc1
InChIInChI=1S/C18H29N3O2/c1-15(12-13-16-9-5-4-6-10-16)21-18(19-2)20-14-8-7-11-17(22)23-3/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,19,20,21)
InChIKeyVJHPNGRAPBRBLZ-UHFFFAOYSA-N
XLogP2.52
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate with MolForge

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Related Compounds

ethyl 4-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111172642
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate
CID 110949926
2-methyl-1-(4-methylsulfanylbutyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792832
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171807
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171806
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171777
1-(2-benzylsulfinylethyl)-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761608
methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121
methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
CID 111417601

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate (CID 111172561) is methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate is C/N=C(\NCCCCC(=O)OC)NC(C)CCc1ccccc1.
What is the InChIKey of methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate?
The InChIKey is VJHPNGRAPBRBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-15(12-13-16-9-5-4-6-10-16)21-18(19-2)20-14-8-7-11-17(22)23-3/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,19,20,21).
What are the key properties of methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate?
methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate has a molecular weight of 319.45 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111172561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).