1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate

C24H46N2O6 — CID 58586512

IUPAC1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate
SMILESCCCCOC(=O)C(C)CC(CC(CC)C(=O)NCCCN(CC)CC)C(=O)OCCO
InChIInChI=1S/C24H46N2O6/c1-6-10-15-31-23(29)19(5)17-21(24(30)32-16-14-27)18-20(7-2)22(28)25-12-11-13-26(8-3)9-4/h19-21,27H,6-18H2,1-5H3,(H,25,28)
InChIKeySPQYVLMBRFPCRJ-UHFFFAOYSA-N
MW458.64 g/mol
LogP2.77
Rot. Bonds19

About 1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate

1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate (PubChem CID 58586512) has the molecular formula C24H46N2O6 and a molecular weight of 458.64 g/mol. Its IUPAC name is 1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate
PubChem CID58586512
Molecular FormulaC24H46N2O6
Molecular Weight458.64 g/mol
Exact Mass458.34
IUPAC Name1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate
SMILESCCCCOC(=O)C(C)CC(CC(CC)C(=O)NCCCN(CC)CC)C(=O)OCCO
InChIInChI=1S/C24H46N2O6/c1-6-10-15-31-23(29)19(5)17-21(24(30)32-16-14-27)18-20(7-2)22(28)25-12-11-13-26(8-3)9-4/h19-21,27H,6-18H2,1-5H3,(H,25,28)
InChIKeySPQYVLMBRFPCRJ-UHFFFAOYSA-N
XLogP2.77
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 22892400
1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane
CID 160751853
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate
CID 23528127
N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate
CID 157215244
(2S)-2-amino-N-[3-(diethylamino)propyl]butanamide
CID 79025244
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
CID 59383607
2-(2-ethoxyethoxy)ethyl 5-[3-(dimethylamino)propylamino]-2-ethyl-4-methyl-5-oxopentanoate
CID 155627918
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
N-[3-(diethylamino)propyl]-2,2-difluoroacetamide
CID 103600714

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate?
The IUPAC name of 1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate (CID 58586512) is 1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate is CCCCOC(=O)C(C)CC(CC(CC)C(=O)NCCCN(CC)CC)C(=O)OCCO.
What is the InChIKey of 1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate?
The InChIKey is SPQYVLMBRFPCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O6/c1-6-10-15-31-23(29)19(5)17-21(24(30)32-16-14-27)18-20(7-2)22(28)25-12-11-13-26(8-3)9-4/h19-21,27H,6-18H2,1-5H3,(H,25,28).
What are the key properties of 1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate?
1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate has a molecular weight of 458.64 g/mol, XLogP of 2.77, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate is sourced from PubChem (CID 58586512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).