methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate

C19H31N3O3 — CID 111417601

IUPACmethyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCCCOc1ccccc1
InChIInChI=1S/C19H31N3O3/c1-20-19(21-14-9-4-3-8-13-18(23)24-2)22-15-10-16-25-17-11-6-5-7-12-17/h5-7,11-12H,3-4,8-10,13-16H2,1-2H3,(H2,20,21,22)
InChIKeyNARXULORNRPNOS-UHFFFAOYSA-N
MW349.47 g/mol
LogP2.74
Rot. Bonds12

About methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate

methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate (PubChem CID 111417601) has the molecular formula C19H31N3O3 and a molecular weight of 349.47 g/mol. Its IUPAC name is methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
PubChem CID111417601
Molecular FormulaC19H31N3O3
Molecular Weight349.47 g/mol
Exact Mass349.24
IUPAC Namemethyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCCCOc1ccccc1
InChIInChI=1S/C19H31N3O3/c1-20-19(21-14-9-4-3-8-13-18(23)24-2)22-15-10-16-25-17-11-6-5-7-12-17/h5-7,11-12H,3-4,8-10,13-16H2,1-2H3,(H2,20,21,22)
InChIKeyNARXULORNRPNOS-UHFFFAOYSA-N
XLogP2.74
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate with MolForge

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Related Compounds

methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111273542
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111006033
methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate
CID 111418383
methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate
CID 110949926
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111390152
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate (CID 111417601) is methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate is C/N=C(\NCCCCCCC(=O)OC)NCCCOc1ccccc1.
What is the InChIKey of methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate?
The InChIKey is NARXULORNRPNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-20-19(21-14-9-4-3-8-13-18(23)24-2)22-15-10-16-25-17-11-6-5-7-12-17/h5-7,11-12H,3-4,8-10,13-16H2,1-2H3,(H2,20,21,22).
What are the key properties of methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate?
methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate has a molecular weight of 349.47 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111417601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).