2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid

C25H39N3O5 — CID 69328370

IUPAC2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid
SMILESCCCC(O)C1(NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)CCCCN1C(=O)O
InChIInChI=1S/C25H39N3O5/c1-5-10-21(29)25(11-8-9-14-28(25)24(32)33)26-22(30)19-15-18(4)16-20(17-19)23(31)27(12-6-2)13-7-3/h15-17,21,29H,5-14H2,1-4H3,(H,26,30)(H,32,33)
InChIKeyHMPQZVJWHSAXKX-UHFFFAOYSA-N
MW461.60 g/mol
LogP4.01
Rot. Bonds10

About 2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid

2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid (PubChem CID 69328370) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is 2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid
PubChem CID69328370
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Name2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid
SMILESCCCC(O)C1(NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)CCCCN1C(=O)O
InChIInChI=1S/C25H39N3O5/c1-5-10-21(29)25(11-8-9-14-28(25)24(32)33)26-22(30)19-15-18(4)16-20(17-19)23(31)27(12-6-2)13-7-3/h15-17,21,29H,5-14H2,1-4H3,(H,26,30)(H,32,33)
InChIKeyHMPQZVJWHSAXKX-UHFFFAOYSA-N
XLogP4.01
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methyl-N,N-dipropylbenzamide
CID 142843911
1-N-(1-amino-2-hydroxy-6-methylhept-6-en-3-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142106646
5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide
CID 87825825
5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-2,3,4-trihydroxy-5-(pent-4-ynoylamino)oxypentoxy]benzene-1,3-dicarboxamide
CID 87826837
N-butyl-3,5-dimethyl-N-propylbenzamide
CID 142843547
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-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245386
N-butyl-3,5-dimethyl-N-propylbenzamide;ethane
CID 142843546
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-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205285
1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70337112
1-N-[4-(cyclopropylmethoxy)-3-hydroxy-2-methylbutyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245448

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid (CID 69328370) is 2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid is CCCC(O)C1(NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)CCCCN1C(=O)O.
What is the InChIKey of 2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid?
The InChIKey is HMPQZVJWHSAXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-5-10-21(29)25(11-8-9-14-28(25)24(32)33)26-22(30)19-15-18(4)16-20(17-19)23(31)27(12-6-2)13-7-3/h15-17,21,29H,5-14H2,1-4H3,(H,26,30)(H,32,33).
What are the key properties of 2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid?
2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid has a molecular weight of 461.60 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-(1-hydroxybutyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 69328370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).