methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate

C19H29N3O2 — CID 111852592

IUPACmethyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCC(C)C(=O)OC)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C19H29N3O2/c1-15(17(23)24-3)13-21-18(20-2)22-14-19(11-7-8-12-19)16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyFXVGORHQQZDJSE-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.47
Rot. Bonds6

About methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate

methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate (PubChem CID 111852592) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate
PubChem CID111852592
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Namemethyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate
SMILESC/N=C(\NCC(C)C(=O)OC)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C19H29N3O2/c1-15(17(23)24-3)13-21-18(20-2)22-14-19(11-7-8-12-19)16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,20,21,22)
InChIKeyFXVGORHQQZDJSE-UHFFFAOYSA-N
XLogP2.47
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111854831
methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111580877
methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111855798
2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111856360
N-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111852426
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 110982827
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852754
(2R)-2-amino-N-[(1-phenylcycloheptyl)methyl]propanamide;hydrochloride
CID 119316389
methyl 2-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111135278
2-methyl-1-(2-methylsulfanylethyl)-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111346107
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111854649
N-(2-methylpropyl)-N'-[(1-phenylcyclopentyl)methyl]oxamide
CID 40566076

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate (CID 111852592) is methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate is C/N=C(\NCC(C)C(=O)OC)NCC1(c2ccccc2)CCCC1.
What is the InChIKey of methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate?
The InChIKey is FXVGORHQQZDJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15(17(23)24-3)13-21-18(20-2)22-14-19(11-7-8-12-19)16-9-5-4-6-10-16/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,20,21,22).
What are the key properties of methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate?
methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate has a molecular weight of 331.46 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111852592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).