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)Nc1cc(C(=O)O)ccc1C
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
MW334.42 g/mol
LogP3.06
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 334.42 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 Weight334.42 g/mol
Exact Mass334.19
IUPAC Name3-[[4-(dipropylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
SMILESCCCN(CCC)C(=O)CCC(=O)Nc1cc(C(=O)O)ccc1C
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
XLogP3.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184
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3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
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CID 60867475
N-[3-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-oxopropyl]benzamide
CID 38676277
4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
N-(2-aminophenyl)-N',N'-dipropylbutanediamide
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3-(hept-6-ynoylamino)-4-methylbenzoic acid
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CID 24695586

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)Nc1cc(C(=O)O)ccc1C.
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 334.42 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 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).