4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide

C18H28N4O2S — CID 111528139

IUPAC4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(OC)cc1)NC1CCC(SC)C1
InChIInChI=1S/C18H28N4O2S/c1-19-18(22-14-6-9-16(12-14)25-3)21-11-10-20-17(23)13-4-7-15(24-2)8-5-13/h4-5,7-8,14,16H,6,9-12H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyJLWXMWQBCCQBGM-UHFFFAOYSA-N
MW364.52 g/mol
LogP1.87
Rot. Bonds7

About 4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide

4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111528139) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111528139
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(OC)cc1)NC1CCC(SC)C1
InChIInChI=1S/C18H28N4O2S/c1-19-18(22-14-6-9-16(12-14)25-3)21-11-10-20-17(23)13-4-7-15(24-2)8-5-13/h4-5,7-8,14,16H,6,9-12H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyJLWXMWQBCCQBGM-UHFFFAOYSA-N
XLogP1.87
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.87
H-Bond Donors ≤ 53
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

N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111867416
ethyl 4-[[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328859
2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530798
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529908
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529501
2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111528222
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529656
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111530620
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530055
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
CID 111529367
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530029

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide (CID 111528139) is 4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccc(OC)cc1)NC1CCC(SC)C1.
What is the InChIKey of 4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is JLWXMWQBCCQBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-19-18(22-14-6-9-16(12-14)25-3)21-11-10-20-17(23)13-4-7-15(24-2)8-5-13/h4-5,7-8,14,16H,6,9-12H2,1-3H3,(H,20,23)(H2,19,21,22).
What are the key properties of 4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide?
4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 364.52 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111528139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).