methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate

C17H36N4O2 — CID 111692592

IUPACmethyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NCCCN(C(C)C)C(C)C
InChIInChI=1S/C17H36N4O2/c1-14(2)21(15(3)4)13-9-12-20-17(18-5)19-11-8-7-10-16(22)23-6/h14-15H,7-13H2,1-6H3,(H2,18,19,20)
InChIKeyCZXOCIZHJUGKHU-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.00
Rot. Bonds11

About methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate

methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate (PubChem CID 111692592) has the molecular formula C17H36N4O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
PubChem CID111692592
Molecular FormulaC17H36N4O2
Molecular Weight328.50 g/mol
Exact Mass328.28
IUPAC Namemethyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)NCCCN(C(C)C)C(C)C
InChIInChI=1S/C17H36N4O2/c1-14(2)21(15(3)4)13-9-12-20-17(18-5)19-11-8-7-10-16(22)23-6/h14-15H,7-13H2,1-6H3,(H2,18,19,20)
InChIKeyCZXOCIZHJUGKHU-UHFFFAOYSA-N
XLogP2.00
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.00
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 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate with MolForge

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Related Compounds

methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185
ethyl 4-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111691948
methyl 3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111247572
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111691760
1-[3-[di(propan-2-yl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111692570
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111691437
methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
CID 111628168
3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111691859
methyl 5-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 110940117

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate (CID 111692592) is methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate is C/N=C(\NCCCCC(=O)OC)NCCCN(C(C)C)C(C)C.
What is the InChIKey of methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate?
The InChIKey is CZXOCIZHJUGKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2/c1-14(2)21(15(3)4)13-9-12-20-17(18-5)19-11-8-7-10-16(22)23-6/h14-15H,7-13H2,1-6H3,(H2,18,19,20).
What are the key properties of methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate?
methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate has a molecular weight of 328.50 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111692592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).