butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane

C29H49NO2 — CID 143063947

IUPACbutane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane
SMILESCC.CCCC.CCCCCC1=CN(C(=O)C(C)(C)C)C=CC1COCc1ccccc1
InChIInChI=1S/C23H33NO2.C4H10.C2H6/c1-5-6-8-13-20-16-24(22(25)23(2,3)4)15-14-21(20)18-26-17-19-11-9-7-10-12-19;1-3-4-2;1-2/h7,9-12,14-16,21H,5-6,8,13,17-18H2,1-4H3;3-4H2,1-2H3;1-2H3
InChIKeyTYDYISZJEOVVMG-UHFFFAOYSA-N
MW443.72 g/mol
LogP8.52
Rot. Bonds9

About butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane

butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane (PubChem CID 143063947) has the molecular formula C29H49NO2 and a molecular weight of 443.72 g/mol. Its IUPAC name is butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane.

Molecular Properties

Compound Namebutane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane
PubChem CID143063947
Molecular FormulaC29H49NO2
Molecular Weight443.72 g/mol
Exact Mass443.38
IUPAC Namebutane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane
SMILESCC.CCCC.CCCCCC1=CN(C(=O)C(C)(C)C)C=CC1COCc1ccccc1
InChIInChI=1S/C23H33NO2.C4H10.C2H6/c1-5-6-8-13-20-16-24(22(25)23(2,3)4)15-14-21(20)18-26-17-19-11-9-7-10-12-19;1-3-4-2;1-2/h7,9-12,14-16,21H,5-6,8,13,17-18H2,1-4H3;3-4H2,1-2H3;1-2H3
InChIKeyTYDYISZJEOVVMG-UHFFFAOYSA-N
XLogP8.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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butoxymethylbenzene;ethane
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CID 174556357
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CID 170432857
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CID 90001206

Frequently Asked Questions

What is the IUPAC name of butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane?
The IUPAC name of butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane (CID 143063947) is butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane.
What is the SMILES notation for butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane?
The canonical SMILES for butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane is CC.CCCC.CCCCCC1=CN(C(=O)C(C)(C)C)C=CC1COCc1ccccc1.
What is the InChIKey of butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane?
The InChIKey is TYDYISZJEOVVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2.C4H10.C2H6/c1-5-6-8-13-20-16-24(22(25)23(2,3)4)15-14-21(20)18-26-17-19-11-9-7-10-12-19;1-3-4-2;1-2/h7,9-12,14-16,21H,5-6,8,13,17-18H2,1-4H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane?
butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane has a molecular weight of 443.72 g/mol, XLogP of 8.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,2-dimethyl-1-[3-pentyl-4-(phenylmethoxymethyl)-4H-pyridin-1-yl]propan-1-one;ethane is sourced from PubChem (CID 143063947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).