3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid

C18H26N2O4 — CID 119219410

IUPAC3-[[4-(dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
SMILESCCCN(CCC)C(=O)CCC(=O)NC1=C(C=CC(=C1)C(=O)O)C
InChIInChI=1S/C18H26N2O4/c1-4-10-20(11-5-2)17(22)9-8-16(21)19-15-12-14(18(23)24)7-6-13(15)3/h6-7,12H,4-5,8-11H2,1-3H3,(H,19,21)(H,23,24)
InChIKeyPMCNORMKGRUUNU-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.10
Rot. Bonds9

About 3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid

3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid (PubChem CID 119219410) has the molecular formula C18H26N2O4 and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-[[4-(dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
PubChem CID119219410
Molecular FormulaC18H26N2O4
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name3-[[4-(dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
SMILESCCCN(CCC)C(=O)CCC(=O)NC1=C(C=CC(=C1)C(=O)O)C
InChIInChI=1S/C18H26N2O4/c1-4-10-20(11-5-2)17(22)9-8-16(21)19-15-12-14(18(23)24)7-6-13(15)3/h6-7,12H,4-5,8-11H2,1-3H3,(H,19,21)(H,23,24)
InChIKeyPMCNORMKGRUUNU-UHFFFAOYSA-N
XLogP2.10
TPSA86.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity433

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid (CID 119219410) is 3-[[4-(dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid is CCCN(CCC)C(=O)CCC(=O)NC1=C(C=CC(=C1)C(=O)O)C.
What is the InChIKey of 3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid?
The InChIKey is PMCNORMKGRUUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-10-20(11-5-2)17(22)9-8-16(21)19-15-12-14(18(23)24)7-6-13(15)3/h6-7,12H,4-5,8-11H2,1-3H3,(H,19,21)(H,23,24).
What are the key properties of 3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid?
3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid has a molecular weight of 334.40 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(Dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 119219410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).