3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate

C25H35N3O5 — CID 66591404

IUPAC3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate
SMILESCC(=O)[O-].CCCCCCCNC(=O)N(C)c1cc[nH+]c(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C23H31N3O3.C2H4O2/c1-3-4-5-6-7-15-25-23(29)26(2)20-14-16-24-21(17-20)19-11-8-18(9-12-19)10-13-22(27)28;1-2(3)4/h8-9,11-12,14,16-17H,3-7,10,13,15H2,1-2H3,(H,25,29)(H,27,28);1H3,(H,3,4)
InChIKeyFRNBNBSNYVSZDM-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.06
Rot. Bonds11

About 3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate

3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate (PubChem CID 66591404) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate.

Molecular Properties

Compound Name3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate
PubChem CID66591404
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Name3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate
SMILESCC(=O)[O-].CCCCCCCNC(=O)N(C)c1cc[nH+]c(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C23H31N3O3.C2H4O2/c1-3-4-5-6-7-15-25-23(29)26(2)20-14-16-24-21(17-20)19-11-8-18(9-12-19)10-13-22(27)28;1-2(3)4/h8-9,11-12,14,16-17H,3-7,10,13,15H2,1-2H3,(H,25,29)(H,27,28);1H3,(H,3,4)
InChIKeyFRNBNBSNYVSZDM-UHFFFAOYSA-N
XLogP3.06
TPSA123.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 91334936
3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11533486
acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate
CID 91240901
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11620421
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid
CID 11562449
methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272270

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate?
The IUPAC name of 3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate (CID 66591404) is 3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate.
What is the SMILES notation for 3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate?
The canonical SMILES for 3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate is CC(=O)[O-].CCCCCCCNC(=O)N(C)c1cc[nH+]c(-c2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate?
The InChIKey is FRNBNBSNYVSZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3.C2H4O2/c1-3-4-5-6-7-15-25-23(29)26(2)20-14-16-24-21(17-20)19-11-8-18(9-12-19)10-13-22(27)28;1-2(3)4/h8-9,11-12,14,16-17H,3-7,10,13,15H2,1-2H3,(H,25,29)(H,27,28);1H3,(H,3,4).
What are the key properties of 3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate?
3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate has a molecular weight of 457.57 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate is sourced from PubChem (CID 66591404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).