3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide

C24H39N3O5 — CID 153399209

IUPAC3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide
SMILESC=C(C)N(CCC)c1c(C)c(C(=O)NCC(O)CC)c(C)c(C(=O)NCC(O)CO)c1C
InChIInChI=1S/C24H39N3O5/c1-8-10-27(14(3)4)22-16(6)20(23(31)25-11-18(29)9-2)15(5)21(17(22)7)24(32)26-12-19(30)13-28/h18-19,28-30H,3,8-13H2,1-2,4-7H3,(H,25,31)(H,26,32)
InChIKeyIXASFYQMMXQWTH-UHFFFAOYSA-N
MW449.59 g/mol
LogP1.95
Rot. Bonds12

About 3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide

3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide (PubChem CID 153399209) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is 3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide
PubChem CID153399209
Molecular FormulaC24H39N3O5
Molecular Weight449.59 g/mol
Exact Mass449.29
IUPAC Name3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide
SMILESC=C(C)N(CCC)c1c(C)c(C(=O)NCC(O)CC)c(C)c(C(=O)NCC(O)CO)c1C
InChIInChI=1S/C24H39N3O5/c1-8-10-27(14(3)4)22-16(6)20(23(31)25-11-18(29)9-2)15(5)21(17(22)7)24(32)26-12-19(30)13-28/h18-19,28-30H,3,8-13H2,1-2,4-7H3,(H,25,31)(H,26,32)
InChIKeyIXASFYQMMXQWTH-UHFFFAOYSA-N
XLogP1.95
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide
CID 166894289
5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxy-3-nitrosopropyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide
CID 166894242
N-(2,3-dihydroxypropyl)-2,3,4,5,6-pentamethylbenzamide
CID 66176629
1-N,3-N-bis(2,3-dihydroxypropyl)-4-ethyl-2,5,6-trimethylbenzene-1,3-dicarboxamide
CID 135179145
3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-5-(2-hydroxyethylcarbamoyl)-2,4,6-trimethylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(2-hydroxyethyl)-2,4,6-trimethylbenzene-1,3-dicarboxamide
CID 143743897
5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide
CID 143854273
acetic acid;1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 23224314
1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4,5,6-tetramethylanilino]-2,3-dihydroxybutyl]-methylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide
CID 143743866
5-[acetyl-[(2R)-2,3-dihydroxypropyl]amino]-1-N,3-N-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 73416157
5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide
CID 130346604
3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide
CID 18429229
5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide
CID 138724374

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide (CID 153399209) is 3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide is C=C(C)N(CCC)c1c(C)c(C(=O)NCC(O)CC)c(C)c(C(=O)NCC(O)CO)c1C.
What is the InChIKey of 3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is IXASFYQMMXQWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-8-10-27(14(3)4)22-16(6)20(23(31)25-11-18(29)9-2)15(5)21(17(22)7)24(32)26-12-19(30)13-28/h18-19,28-30H,3,8-13H2,1-2,4-7H3,(H,25,31)(H,26,32).
What are the key properties of 3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide?
3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 449.59 g/mol, XLogP of 1.95, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxybutyl)-2,4,6-trimethyl-5-[prop-1-en-2-yl(propyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 153399209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).