2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid

C25H33Cl2N5O5 — CID 170612638

IUPAC2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid
SMILESCCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(NC)c1.O=CNC1CCN(CC(=O)O)CC1
InChIInChI=1S/C17H19Cl2N3O2.C8H14N2O3/c1-3-15(24-17-14(19)8-12(18)10-22-17)16(23)21-9-11-5-4-6-13(7-11)20-2;11-6-9-7-1-3-10(4-2-7)5-8(12)13/h4-8,10,15,20H,3,9H2,1-2H3,(H,21,23);6-7H,1-5H2,(H,9,11)(H,12,13)
InChIKeyDTOFMONFZPRRME-UHFFFAOYSA-N
MW554.48 g/mol
LogP3.19
Rot. Bonds11

About 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid

2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid (PubChem CID 170612638) has the molecular formula C25H33Cl2N5O5 and a molecular weight of 554.48 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid
PubChem CID170612638
Molecular FormulaC25H33Cl2N5O5
Molecular Weight554.48 g/mol
Exact Mass553.19
IUPAC Name2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid
SMILESCCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(NC)c1.O=CNC1CCN(CC(=O)O)CC1
InChIInChI=1S/C17H19Cl2N3O2.C8H14N2O3/c1-3-15(24-17-14(19)8-12(18)10-22-17)16(23)21-9-11-5-4-6-13(7-11)20-2;11-6-9-7-1-3-10(4-2-7)5-8(12)13/h4-8,10,15,20H,3,9H2,1-2H3,(H,21,23);6-7H,1-5H2,(H,9,11)(H,12,13)
InChIKeyDTOFMONFZPRRME-UHFFFAOYSA-N
XLogP3.19
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.48
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid
CID 170612650
(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[(3-formylphenyl)methyl]butanamide
CID 170433966
2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 71230209
3-[2-[[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]carbamoylamino]methyl]morpholin-4-yl]-2,2-dimethylpropanoic acid
CID 170612802
2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(hydroxyamino)phenyl]methyl]butanamide;[4-(3-methoxy-3-oxopropyl)morpholin-2-yl]methylazanide;yttrium
CID 170612792
3-[2-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,2-dimethylpropanoic acid
CID 170612784
[6-(2-carboxy-2-methylpropyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]phenyl]azanide;yttrium
CID 170612743
N-[[3-[6-[(2E)-2-amino-2-hydroxyiminoethyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]phenyl]methyl]-2-[(3,5-dichloro-2-pyridinyl)oxy]butanamide
CID 170612628
methyl 4-[6-[[3-[[2-[(3,5-dichloro-2-pyridinyl)oxy]butanoylamino]methyl]benzoyl]amino]-2-azaspiro[3.3]heptan-2-yl]butanoate
CID 170612763
N-benzyl-2-(3-chlorophenoxy)butanamide
CID 13232174
2-(3-chlorophenoxy)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189215
(2R)-N-[(3-chlorophenyl)methyl]-2-phenoxybutanamide
CID 8891222

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid?
The IUPAC name of 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid (CID 170612638) is 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid is CCC(Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(NC)c1.O=CNC1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid?
The InChIKey is DTOFMONFZPRRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2.C8H14N2O3/c1-3-15(24-17-14(19)8-12(18)10-22-17)16(23)21-9-11-5-4-6-13(7-11)20-2;11-6-9-7-1-3-10(4-2-7)5-8(12)13/h4-8,10,15,20H,3,9H2,1-2H3,(H,21,23);6-7H,1-5H2,(H,9,11)(H,12,13).
What are the key properties of 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid?
2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid has a molecular weight of 554.48 g/mol, XLogP of 3.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-pyridinyl)oxy]-N-[[3-(methylamino)phenyl]methyl]butanamide;2-(4-formamidopiperidin-1-yl)acetic acid is sourced from PubChem (CID 170612638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).