methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate

C23H29ClN2O4 — CID 86615985

IUPACmethyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CCC(C)(C)C)Oc2ccc(Cl)nc2)cc1
InChIInChI=1S/C23H29ClN2O4/c1-23(2,3)13-11-19(30-18-9-10-20(24)26-15-18)16-5-7-17(8-6-16)22(28)25-14-12-21(27)29-4/h5-10,15,19H,11-14H2,1-4H3,(H,25,28)
InChIKeyADRPZFZOXMXHNC-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.97
Rot. Bonds9

About methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate

methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate (PubChem CID 86615985) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
PubChem CID86615985
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Namemethyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CCC(C)(C)C)Oc2ccc(Cl)nc2)cc1
InChIInChI=1S/C23H29ClN2O4/c1-23(2,3)13-11-19(30-18-9-10-20(24)26-15-18)16-5-7-17(8-6-16)22(28)25-14-12-21(27)29-4/h5-10,15,19H,11-14H2,1-4H3,(H,25,28)
InChIKeyADRPZFZOXMXHNC-UHFFFAOYSA-N
XLogP4.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
CID 67153562
methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
CID 67153609
tert-butyl 3-[[4-[1-(6-chloro-3-pyridinyl)hexoxy]benzoyl]amino]propanoate;tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate
CID 87418521
3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 11548398
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
CID 67153519
4-[1-[(6-chloro-3-pyridinyl)oxy]-5-methylhexyl]benzamide
CID 141266511
3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 59518128
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate (CID 86615985) is methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C(CCC(C)(C)C)Oc2ccc(Cl)nc2)cc1.
What is the InChIKey of methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
The InChIKey is ADRPZFZOXMXHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-23(2,3)13-11-19(30-18-9-10-20(24)26-15-18)16-5-7-17(8-6-16)22(28)25-14-12-21(27)29-4/h5-10,15,19H,11-14H2,1-4H3,(H,25,28).
What are the key properties of methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate has a molecular weight of 432.95 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[(6-chloro-3-pyridinyl)oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate is sourced from PubChem (CID 86615985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).