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

C23H35N3O6 — CID 140520501

IUPAC[1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate
SMILES[H]/N=C(/NC(=O)OC(OC(=O)CCCc1ccccc1)C(C)C)N(C)CC(=O)OCCCC
InChIInChI=1S/C23H35N3O6/c1-5-6-15-30-20(28)16-26(4)22(24)25-23(29)32-21(17(2)3)31-19(27)14-10-13-18-11-8-7-9-12-18/h7-9,11-12,17,21H,5-6,10,13-16H2,1-4H3,(H2,24,25,29)
InChIKeyJAEFEYUBNRBVOT-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.47
Rot. Bonds12

About [1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate

[1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate (PubChem CID 140520501) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is [1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate
PubChem CID140520501
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name[1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate
SMILES[H]/N=C(/NC(=O)OC(OC(=O)CCCc1ccccc1)C(C)C)N(C)CC(=O)OCCCC
InChIInChI=1S/C23H35N3O6/c1-5-6-15-30-20(28)16-26(4)22(24)25-23(29)32-21(17(2)3)31-19(27)14-10-13-18-11-8-7-9-12-18/h7-9,11-12,17,21H,5-6,10,13-16H2,1-4H3,(H2,24,25,29)
InChIKeyJAEFEYUBNRBVOT-UHFFFAOYSA-N
XLogP3.47
TPSA118.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]butyl 4-phenylbutanoate
CID 140520529
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
2-[methyl-[N-[2-methyl-1-(4-phenylbutanoyloxy)propoxy]carbonylcarbamimidoyl]amino]-3-phenylpropanoic acid
CID 173166112
2-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]ethyl 2-phenylacetate
CID 140520575
[1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate
CID 140520556
4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
CID 91710210
2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]butanoic acid
CID 87837999
2-[[N-butoxycarbonyl-N-(4-phenylbutanoyloxy)carbamimidoyl]-methylamino]hexanoic acid
CID 87838235
2,4-dimethylpentan-3-yl 4-phenylbutanoate
CID 146366962
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of [1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate?
The IUPAC name of [1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate (CID 140520501) is [1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate.
What is the SMILES notation for [1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate?
The canonical SMILES for [1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate is [H]/N=C(/NC(=O)OC(OC(=O)CCCc1ccccc1)C(C)C)N(C)CC(=O)OCCCC.
What is the InChIKey of [1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate?
The InChIKey is JAEFEYUBNRBVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-5-6-15-30-20(28)16-26(4)22(24)25-23(29)32-21(17(2)3)31-19(27)14-10-13-18-11-8-7-9-12-18/h7-9,11-12,17,21H,5-6,10,13-16H2,1-4H3,(H2,24,25,29).
What are the key properties of [1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate?
[1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate has a molecular weight of 449.55 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[N-(2-butoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 4-phenylbutanoate is sourced from PubChem (CID 140520501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).