N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C16H26N4OS — CID 111673542

IUPACN-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CC1)NCC(C)Cc1cccs1
InChIInChI=1S/C16H26N4OS/c1-12(10-14-4-3-9-22-14)11-20-16(17-2)19-8-7-18-15(21)13-5-6-13/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyRNVXKZPEMRNFOK-UHFFFAOYSA-N
MW322.48 g/mol
LogP1.62
Rot. Bonds8

About N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111673542) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111673542
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC NameN-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CC1)NCC(C)Cc1cccs1
InChIInChI=1S/C16H26N4OS/c1-12(10-14-4-3-9-22-14)11-20-16(17-2)19-8-7-18-15(21)13-5-6-13/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyRNVXKZPEMRNFOK-UHFFFAOYSA-N
XLogP1.62
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.62
H-Bond Donors ≤ 53
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

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
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673923
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
methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111673690
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673556
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide
CID 111673748
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111673685
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673940

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111673542) is N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is C/N=C(\NCCNC(=O)C1CC1)NCC(C)Cc1cccs1.
What is the InChIKey of N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is RNVXKZPEMRNFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-12(10-14-4-3-9-22-14)11-20-16(17-2)19-8-7-18-15(21)13-5-6-13/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,18,21)(H2,17,19,20).
What are the key properties of N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 322.48 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111673542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).