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

C23H35N3O6 — CID 140520529

IUPAC4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
SMILES[H]/N=C(/NC(=O)OCCCCOC(=O)CCCc1ccccc1)N(C)CC(=O)OCCCC
InChIInChI=1S/C23H35N3O6/c1-3-4-15-31-21(28)18-26(2)22(24)25-23(29)32-17-9-8-16-30-20(27)14-10-13-19-11-6-5-7-12-19/h5-7,11-12H,3-4,8-10,13-18H2,1-2H3,(H2,24,25,29)
InChIKeyOVPOZXLAPVFCHP-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.27
Rot. Bonds14

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

4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate (PubChem CID 140520529) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate.

Molecular Properties

Compound Name4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
PubChem CID140520529
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
SMILES[H]/N=C(/NC(=O)OCCCCOC(=O)CCCc1ccccc1)N(C)CC(=O)OCCCC
InChIInChI=1S/C23H35N3O6/c1-3-4-15-31-21(28)18-26(2)22(24)25-23(29)32-17-9-8-16-30-20(27)14-10-13-19-11-6-5-7-12-19/h5-7,11-12H,3-4,8-10,13-18H2,1-2H3,(H2,24,25,29)
InChIKeyOVPOZXLAPVFCHP-UHFFFAOYSA-N
XLogP3.27
TPSA118.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.27
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'}

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Related Compounds

4-[[N-(2-ethoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520569
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
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
4-phenylbutyl butanoate
CID 59678642
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
bis(3-phenylpropyl) hexanedioate
CID 59854363

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate?
The IUPAC name of 4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate (CID 140520529) is 4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate.
What is the SMILES notation for 4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate?
The canonical SMILES for 4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate is [H]/N=C(/NC(=O)OCCCCOC(=O)CCCc1ccccc1)N(C)CC(=O)OCCCC.
What is the InChIKey of 4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate?
The InChIKey is OVPOZXLAPVFCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-3-4-15-31-21(28)18-26(2)22(24)25-23(29)32-17-9-8-16-30-20(27)14-10-13-19-11-6-5-7-12-19/h5-7,11-12H,3-4,8-10,13-18H2,1-2H3,(H2,24,25,29).
What are the key properties of 4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate?
4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate has a molecular weight of 449.55 g/mol, XLogP of 3.27, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate is sourced from PubChem (CID 140520529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).