[[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate

C19H22N2O3 — CID 57165428

IUPAC[[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate
SMILESCC(=O)OCNC(=O)c1ccc(CCCCc2ccncc2)cc1
InChIInChI=1S/C19H22N2O3/c1-15(22)24-14-21-19(23)18-8-6-16(7-9-18)4-2-3-5-17-10-12-20-13-11-17/h6-13H,2-5,14H2,1H3,(H,21,23)
InChIKeyBDKMKZKNWMZXEN-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.90
Rot. Bonds8

About [[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate

[[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate (PubChem CID 57165428) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate.

Molecular Properties

Compound Name[[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate
PubChem CID57165428
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate
SMILESCC(=O)OCNC(=O)c1ccc(CCCCc2ccncc2)cc1
InChIInChI=1S/C19H22N2O3/c1-15(22)24-14-21-19(23)18-8-6-16(7-9-18)4-2-3-5-17-10-12-20-13-11-17/h6-13H,2-5,14H2,1H3,(H,21,23)
InChIKeyBDKMKZKNWMZXEN-UHFFFAOYSA-N
XLogP2.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-pyridin-4-ylbutyl)phenyl]ethanone
CID 97356056
4-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 70990816
N-[4-(4-fluorophenyl)butyl]pyridine-4-carboxamide
CID 84505391
4-(3-hydroxy-3-methylbutyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 56910378
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
N-[2-(4-ethylphenyl)ethyl]pyridine-4-carboxamide
CID 110787242
3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate
CID 86917993
4-(4-aminobutyl)-N-(2-hydroxyethyl)benzamide;hydrochloride
CID 67368150
(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid
CID 146352515
N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-4-propylbenzamide
CID 52851554
3-[[4-(chloromethyl)benzoyl]amino]propyl acetate
CID 135152215
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
CID 138705846

Frequently Asked Questions

What is the IUPAC name of [[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate?
The IUPAC name of [[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate (CID 57165428) is [[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate.
What is the SMILES notation for [[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate?
The canonical SMILES for [[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate is CC(=O)OCNC(=O)c1ccc(CCCCc2ccncc2)cc1.
What is the InChIKey of [[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate?
The InChIKey is BDKMKZKNWMZXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-15(22)24-14-21-19(23)18-8-6-16(7-9-18)4-2-3-5-17-10-12-20-13-11-17/h6-13H,2-5,14H2,1H3,(H,21,23).
What are the key properties of [[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate?
[[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate has a molecular weight of 326.40 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-pyridin-4-ylbutyl)benzoyl]amino]methyl acetate is sourced from PubChem (CID 57165428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).