4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate

C21H31N3O6 — CID 140520569

IUPAC4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
SMILES[H]/N=C(/NC(=O)OCCCCOC(=O)CCCc1ccccc1)N(C)CC(=O)OCC
InChIInChI=1S/C21H31N3O6/c1-3-28-19(26)16-24(2)20(22)23-21(27)30-15-8-7-14-29-18(25)13-9-12-17-10-5-4-6-11-17/h4-6,10-11H,3,7-9,12-16H2,1-2H3,(H2,22,23,27)
InChIKeyDWKQMLULGZYXLL-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.49
Rot. Bonds12

About 4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate

4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate (PubChem CID 140520569) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate.

Molecular Properties

Compound Name4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
PubChem CID140520569
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
SMILES[H]/N=C(/NC(=O)OCCCCOC(=O)CCCc1ccccc1)N(C)CC(=O)OCC
InChIInChI=1S/C21H31N3O6/c1-3-28-19(26)16-24(2)20(22)23-21(27)30-15-8-7-14-29-18(25)13-9-12-17-10-5-4-6-11-17/h4-6,10-11H,3,7-9,12-16H2,1-2H3,(H2,22,23,27)
InChIKeyDWKQMLULGZYXLL-UHFFFAOYSA-N
XLogP2.49
TPSA118.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520529
2-[methyl-[N-[2-(4-phenylbutanoyloxy)ethoxycarbonyl]carbamimidoyl]amino]acetic acid
CID 140520563
[1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate
CID 140520501
2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate
CID 140520575
4-phenylbutyl butanoate
CID 59678642
bis(3-phenylpropyl) hexanedioate
CID 59854363
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
ethyl 2-[benzylcarbamoyl(methyl)amino]acetate
CID 10243836
ethyl 3-imino-5-phenylpentanoate
CID 58878336
bis(3-phenylpropyl) decanedioate
CID 91710064

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate?
The IUPAC name of 4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate (CID 140520569) is 4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate.
What is the SMILES notation for 4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate?
The canonical SMILES for 4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate is [H]/N=C(/NC(=O)OCCCCOC(=O)CCCc1ccccc1)N(C)CC(=O)OCC.
What is the InChIKey of 4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate?
The InChIKey is DWKQMLULGZYXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-3-28-19(26)16-24(2)20(22)23-21(27)30-15-8-7-14-29-18(25)13-9-12-17-10-5-4-6-11-17/h4-6,10-11H,3,7-9,12-16H2,1-2H3,(H2,22,23,27).
What are the key properties of 4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate?
4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate has a molecular weight of 421.49 g/mol, XLogP of 2.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate is sourced from PubChem (CID 140520569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).