methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate

C21H31N3O4 — CID 51133517

IUPACmethyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCCCC(=O)NCC1CCCN(CC(=O)Nc2cc(C(=O)OC)ccc2C)C1
InChIInChI=1S/C21H31N3O4/c1-4-6-19(25)22-12-16-7-5-10-24(13-16)14-20(26)23-18-11-17(21(27)28-3)9-8-15(18)2/h8-9,11,16H,4-7,10,12-14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyGFKNVGWGKHBPPG-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.35
Rot. Bonds8

About methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate (PubChem CID 51133517) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate
PubChem CID51133517
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Namemethyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCCCC(=O)NCC1CCCN(CC(=O)Nc2cc(C(=O)OC)ccc2C)C1
InChIInChI=1S/C21H31N3O4/c1-4-6-19(25)22-12-16-7-5-10-24(13-16)14-20(26)23-18-11-17(21(27)28-3)9-8-15(18)2/h8-9,11,16H,4-7,10,12-14H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyGFKNVGWGKHBPPG-UHFFFAOYSA-N
XLogP2.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methylbenzoate
CID 8898920
N-(2,5-dimethylphenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972182
N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 94824651
methyl 3-[[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]amino]-4-methylbenzoate
CID 7920523
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
CID 166356105
methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 72889185
methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
CID 55626116
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646
methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate
CID 52796867
2-(cyclopropylmethylamino)-N-[4-methyl-3-[(2-piperidin-1-ylacetyl)amino]phenyl]acetamide
CID 119865177
methyl 3-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-4-methylbenzoate
CID 46614985

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate (CID 51133517) is methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate is CCCC(=O)NCC1CCCN(CC(=O)Nc2cc(C(=O)OC)ccc2C)C1.
What is the InChIKey of methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate?
The InChIKey is GFKNVGWGKHBPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-4-6-19(25)22-12-16-7-5-10-24(13-16)14-20(26)23-18-11-17(21(27)28-3)9-8-15(18)2/h8-9,11,16H,4-7,10,12-14H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate has a molecular weight of 389.50 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-[(butanoylamino)methyl]piperidin-1-yl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 51133517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).