methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate

C18H31N3O2S — CID 111673690

IUPACmethyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCC(C)Cc1cccs1
InChIInChI=1S/C18H31N3O2S/c1-15(13-16-9-8-12-24-16)14-21-18(19-2)20-11-7-5-4-6-10-17(22)23-3/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyVDQHCAQSJJVVDS-UHFFFAOYSA-N
MW353.53 g/mol
LogP3.22
Rot. Bonds11

About methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate

methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate (PubChem CID 111673690) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
PubChem CID111673690
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Namemethyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCC(C)Cc1cccs1
InChIInChI=1S/C18H31N3O2S/c1-15(13-16-9-8-12-24-16)14-21-18(19-2)20-11-7-5-4-6-10-17(22)23-3/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyVDQHCAQSJJVVDS-UHFFFAOYSA-N
XLogP3.22
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 53.22
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'}

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Related Compounds

1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673940
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111673542
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673680
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673116
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111673686
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673983
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111673685

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate (CID 111673690) is methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate is C/N=C(\NCCCCCCC(=O)OC)NCC(C)Cc1cccs1.
What is the InChIKey of methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate?
The InChIKey is VDQHCAQSJJVVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S/c1-15(13-16-9-8-12-24-16)14-21-18(19-2)20-11-7-5-4-6-10-17(22)23-3/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H2,19,20,21).
What are the key properties of methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate?
methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate has a molecular weight of 353.53 g/mol, XLogP of 3.22, 11 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-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111673690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).