methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate

C18H29N3O2 — CID 110949926

IUPACmethyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NC(C)c1ccccc1
InChIInChI=1S/C18H29N3O2/c1-15(16-11-7-6-8-12-16)21-18(19-2)20-14-10-5-4-9-13-17(22)23-3/h6-8,11-12,15H,4-5,9-10,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyPTLDQHQSHNLMEC-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.04
Rot. Bonds9

About methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate

methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate (PubChem CID 110949926) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate
PubChem CID110949926
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Namemethyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NC(C)c1ccccc1
InChIInChI=1S/C18H29N3O2/c1-15(16-11-7-6-8-12-16)21-18(19-2)20-14-10-5-4-9-13-17(22)23-3/h6-8,11-12,15H,4-5,9-10,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyPTLDQHQSHNLMEC-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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'}

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Related Compounds

1-hexyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948974
methyl 5-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]pentanoate
CID 111172561
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
methyl 6-(2-phenylpropanoylamino)hexanoate
CID 104916813
methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
CID 111417601
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(1-phenylethyl)guanidine
CID 110948342
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950133
methyl 7-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111326011
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110950188

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate (CID 110949926) is methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate is C/N=C(\NCCCCCCC(=O)OC)NC(C)c1ccccc1.
What is the InChIKey of methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate?
The InChIKey is PTLDQHQSHNLMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-15(16-11-7-6-8-12-16)21-18(19-2)20-14-10-5-4-9-13-17(22)23-3/h6-8,11-12,15H,4-5,9-10,13-14H2,1-3H3,(H2,19,20,21).
What are the key properties of methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate?
methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate has a molecular weight of 319.45 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 110949926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).