methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate

C20H42N4O2 — CID 111691760

IUPACmethyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\CCCN(C(C)C)C(C)C)NCCCCCCC(=O)OC
InChIInChI=1S/C20H42N4O2/c1-7-21-20(22-14-11-9-8-10-13-19(25)26-6)23-15-12-16-24(17(2)3)18(4)5/h17-18H,7-16H2,1-6H3,(H2,21,22,23)
InChIKeyNXLUCKBXZPPLHS-UHFFFAOYSA-N
MW370.58 g/mol
LogP3.17
Rot. Bonds14

About methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate

methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate (PubChem CID 111691760) has the molecular formula C20H42N4O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate
PubChem CID111691760
Molecular FormulaC20H42N4O2
Molecular Weight370.58 g/mol
Exact Mass370.33
IUPAC Namemethyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\CCCN(C(C)C)C(C)C)NCCCCCCC(=O)OC
InChIInChI=1S/C20H42N4O2/c1-7-21-20(22-14-11-9-8-10-13-19(25)26-6)23-15-12-16-24(17(2)3)18(4)5/h17-18H,7-16H2,1-6H3,(H2,21,22,23)
InChIKeyNXLUCKBXZPPLHS-UHFFFAOYSA-N
XLogP3.17
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 53.17
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'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate with MolForge

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Related Compounds

methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111248544
methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111692592
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111692843
methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
CID 111238713
tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111248908
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
methyl 7-[[ethylamino-(prop-2-enylamino)methylidene]amino]heptanoate;hydroiodide
CID 136926037
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
N-cyclopentyl-3-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111692491
methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate (CID 111691760) is methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate is CCN/C(=N\CCCN(C(C)C)C(C)C)NCCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The InChIKey is NXLUCKBXZPPLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O2/c1-7-21-20(22-14-11-9-8-10-13-19(25)26-6)23-15-12-16-24(17(2)3)18(4)5/h17-18H,7-16H2,1-6H3,(H2,21,22,23).
What are the key properties of methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate?
methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate has a molecular weight of 370.58 g/mol, XLogP of 3.17, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111691760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).