acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate

C25H33N3O4 — CID 91240901

IUPACacetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1ccnc(-c2ccc(CCC(=O)OC(C)=O)cc2)c1
InChIInChI=1S/C25H33N3O4/c1-4-5-6-7-8-16-27-25(31)28(3)22-15-17-26-23(18-22)21-12-9-20(10-13-21)11-14-24(30)32-19(2)29/h9-10,12-13,15,17-18H,4-8,11,14,16H2,1-3H3,(H,27,31)
InChIKeyZBBHVIWVGYZFJI-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.89
Rot. Bonds11

About acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate

acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate (PubChem CID 91240901) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate.

Molecular Properties

Compound Nameacetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate
PubChem CID91240901
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nameacetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate
SMILESCCCCCCCNC(=O)N(C)c1ccnc(-c2ccc(CCC(=O)OC(C)=O)cc2)c1
InChIInChI=1S/C25H33N3O4/c1-4-5-6-7-8-16-27-25(31)28(3)22-15-17-26-23(18-22)21-12-9-20(10-13-21)11-14-24(30)32-19(2)29/h9-10,12-13,15,17-18H,4-8,11,14,16H2,1-3H3,(H,27,31)
InChIKeyZBBHVIWVGYZFJI-UHFFFAOYSA-N
XLogP4.89
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid
CID 11509307
3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate
CID 66591404
methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
CID 67272094
methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272211
methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272270
methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272954
3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 91334936
methyl 3-[3-[3-[heptylcarbamoyl(methyl)amino]phenyl]-2-pentoxyphenyl]propanoate
CID 91348367
ethyl 3-[4-[4-(methylamino)-2-pyridinyl]phenyl]propanoate
CID 66591311
3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11533486
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726

Frequently Asked Questions

What is the IUPAC name of acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate?
The IUPAC name of acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate (CID 91240901) is acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate.
What is the SMILES notation for acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate?
The canonical SMILES for acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate is CCCCCCCNC(=O)N(C)c1ccnc(-c2ccc(CCC(=O)OC(C)=O)cc2)c1.
What is the InChIKey of acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate?
The InChIKey is ZBBHVIWVGYZFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-4-5-6-7-8-16-27-25(31)28(3)22-15-17-26-23(18-22)21-12-9-20(10-13-21)11-14-24(30)32-19(2)29/h9-10,12-13,15,17-18H,4-8,11,14,16H2,1-3H3,(H,27,31).
What are the key properties of acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate?
acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate has a molecular weight of 439.56 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 91240901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).