3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide

C23H38N4O4 — CID 143914548

IUPAC3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
SMILESC/N=C(\NN)c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1
InChIInChI=1S/C23H38N4O4/c1-25-23(26-24)19-9-7-8-18(16-19)12-14-31-15-13-21(28)27(17-22(29-2)30-3)20-10-5-4-6-11-20/h7-9,16,20,22H,4-6,10-15,17,24H2,1-3H3,(H,25,26)
InChIKeyPDQDUQLXFWLWAB-UHFFFAOYSA-N
MW434.58 g/mol
LogP2.26
Rot. Bonds12

About 3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide

3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide (PubChem CID 143914548) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide.

Molecular Properties

Compound Name3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
PubChem CID143914548
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
SMILESC/N=C(\NN)c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1
InChIInChI=1S/C23H38N4O4/c1-25-23(26-24)19-9-7-8-18(16-19)12-14-31-15-13-21(28)27(17-22(29-2)30-3)20-10-5-4-6-11-20/h7-9,16,20,22H,4-6,10-15,17,24H2,1-3H3,(H,25,26)
InChIKeyPDQDUQLXFWLWAB-UHFFFAOYSA-N
XLogP2.26
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
The IUPAC name of 3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide (CID 143914548) is 3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide.
What is the SMILES notation for 3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
The canonical SMILES for 3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide is C/N=C(\NN)c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1.
What is the InChIKey of 3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
The InChIKey is PDQDUQLXFWLWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-25-23(26-24)19-9-7-8-18(16-19)12-14-31-15-13-21(28)27(17-22(29-2)30-3)20-10-5-4-6-11-20/h7-9,16,20,22H,4-6,10-15,17,24H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide has a molecular weight of 434.58 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide is sourced from PubChem (CID 143914548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).