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

C27H37N3O4 — CID 142205285

IUPAC1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NCC(O)CC(=O)NCCc2ccccc2)c1
InChIInChI=1S/C27H37N3O4/c1-4-13-30(14-5-2)27(34)23-16-20(3)15-22(17-23)26(33)29-19-24(31)18-25(32)28-12-11-21-9-7-6-8-10-21/h6-10,15-17,24,31H,4-5,11-14,18-19H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyAHDAZGQJLHIVKL-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.10
Rot. Bonds13

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

1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 142205285) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID142205285
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NCC(O)CC(=O)NCCc2ccccc2)c1
InChIInChI=1S/C27H37N3O4/c1-4-13-30(14-5-2)27(34)23-16-20(3)15-22(17-23)26(33)29-19-24(31)18-25(32)28-12-11-21-9-7-6-8-10-21/h6-10,15-17,24,31H,4-5,11-14,18-19H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyAHDAZGQJLHIVKL-UHFFFAOYSA-N
XLogP3.10
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245386
1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 23577930
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
3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid
CID 68605911
1-N-[2-hydroxy-4-[(3-methoxyphenyl)methoxy]butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245411
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-(4-benzamido-2,3-dihydroxy-6-methoxyhexyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205597
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
1-N-[(2S,3R)-4-(benzylamino)-1-(3-bromophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420794
1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 22394850
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
1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245343

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 142205285) is 1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NCC(O)CC(=O)NCCc2ccccc2)c1.
What is the InChIKey of 1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is AHDAZGQJLHIVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-4-13-30(14-5-2)27(34)23-16-20(3)15-22(17-23)26(33)29-19-24(31)18-25(32)28-12-11-21-9-7-6-8-10-21/h6-10,15-17,24,31H,4-5,11-14,18-19H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of 1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 467.61 g/mol, XLogP of 3.10, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142205285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).