3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

C18H30N4O2 — CID 111589396

IUPAC3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C18H30N4O2/c1-13(2)22-17(23)9-11-21-18(19-4)20-10-8-15-7-6-14(3)16(12-15)24-5/h6-7,12-13H,8-11H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyDNEBOYAWOVWMCP-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.63
Rot. Bonds8

About 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111589396) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111589396
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(\NCCC(=O)NC(C)C)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C18H30N4O2/c1-13(2)22-17(23)9-11-21-18(19-4)20-10-8-15-7-6-14(3)16(12-15)24-5/h6-7,12-13H,8-11H2,1-5H3,(H,22,23)(H2,19,20,21)
InChIKeyDNEBOYAWOVWMCP-UHFFFAOYSA-N
XLogP1.63
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111588963
N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111215315
N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111589795
methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111589267
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111394779
2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111588914
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111589504
N-cyclopropyl-4-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111588966
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111589282
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111589396) is 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is C/N=C(\NCCC(=O)NC(C)C)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is DNEBOYAWOVWMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13(2)22-17(23)9-11-21-18(19-4)20-10-8-15-7-6-14(3)16(12-15)24-5/h6-7,12-13H,8-11H2,1-5H3,(H,22,23)(H2,19,20,21).
What are the key properties of 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 334.46 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111589396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).