1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C27H38N2O4 — CID 142245386

IUPAC1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NCC(O)CCOCCc2ccccc2)c1
InChIInChI=1S/C27H38N2O4/c1-4-13-29(14-5-2)27(32)24-18-21(3)17-23(19-24)26(31)28-20-25(30)12-16-33-15-11-22-9-7-6-8-10-22/h6-10,17-19,25,30H,4-5,11-16,20H2,1-3H3,(H,28,31)
InChIKeyBCPHDPOQEDQWDA-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.00
Rot. Bonds14

About 1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 142245386) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID142245386
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NCC(O)CCOCCc2ccccc2)c1
InChIInChI=1S/C27H38N2O4/c1-4-13-29(14-5-2)27(32)24-18-21(3)17-23(19-24)26(31)28-20-25(30)12-16-33-15-11-22-9-7-6-8-10-22/h6-10,17-19,25,30H,4-5,11-16,20H2,1-3H3,(H,28,31)
InChIKeyBCPHDPOQEDQWDA-UHFFFAOYSA-N
XLogP4.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-hydroxy-4-[(3-methoxyphenyl)methoxy]butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245411
1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205285
1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245343
1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene
CID 142245359
1-N-(4-benzamido-2,3-dihydroxy-6-methoxyhexyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205597
3-[1-(dipropylamino)ethenyl]-N-[2-hydroxy-4-(2-phenylsulfanylethoxy)butyl]-5-methylbenzamide;1-ethynyl-3-fluoro-5-methylbenzene
CID 142245393
1,3-difluoro-5-methylbenzene;1-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245381
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(4-phenylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69421987
1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 22394850
1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71028380
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-(3-methoxyphenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419371
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 142245386) is 1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NCC(O)CCOCCc2ccccc2)c1.
What is the InChIKey of 1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is BCPHDPOQEDQWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-4-13-29(14-5-2)27(32)24-18-21(3)17-23(19-24)26(31)28-20-25(30)12-16-33-15-11-22-9-7-6-8-10-22/h6-10,17-19,25,30H,4-5,11-16,20H2,1-3H3,(H,28,31).
What are the key properties of 1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 454.61 g/mol, XLogP of 4.00, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142245386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).