1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one

C20H28N2O2 — CID 82151500

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one
SMILESCCCCCCCOc1cccn(Cc2ccc(CN)cc2)c1=O
InChIInChI=1S/C20H28N2O2/c1-2-3-4-5-6-14-24-19-8-7-13-22(20(19)23)16-18-11-9-17(15-21)10-12-18/h7-13H,2-6,14-16,21H2,1H3
InChIKeyKXKWYXDQETVZHB-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.70
Rot. Bonds10

About 1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one

1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one (PubChem CID 82151500) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one
PubChem CID82151500
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one
SMILESCCCCCCCOc1cccn(Cc2ccc(CN)cc2)c1=O
InChIInChI=1S/C20H28N2O2/c1-2-3-4-5-6-14-24-19-8-7-13-22(20(19)23)16-18-11-9-17(15-21)10-12-18/h7-13H,2-6,14-16,21H2,1H3
InChIKeyKXKWYXDQETVZHB-UHFFFAOYSA-N
XLogP3.70
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-aminophenyl)methyl]-3-pentoxypyridin-2-one
CID 82056239
3-heptoxy-1-(2-hydroxyethyl)pyridin-2-one
CID 82150733
3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
CID 82150610
2-(3-heptoxy-2-oxo-1-pyridinyl)acetic acid
CID 82056085
5-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]furan-2-carboxylic acid
CID 82056227
3-(3-nonoxy-2-oxo-1-pyridinyl)propanoic acid
CID 98646565
5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid
CID 98900242
(4-decoxyphenyl)methanamine
CID 55187501
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
1-(3-aminopropyl)-3-(3-phenylpropoxy)pyridin-2-one
CID 82056281
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one (CID 82151500) is 1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one is CCCCCCCOc1cccn(Cc2ccc(CN)cc2)c1=O.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one?
The InChIKey is KXKWYXDQETVZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-2-3-4-5-6-14-24-19-8-7-13-22(20(19)23)16-18-11-9-17(15-21)10-12-18/h7-13H,2-6,14-16,21H2,1H3.
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one?
1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one has a molecular weight of 328.46 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-3-heptoxypyridin-2-one is sourced from PubChem (CID 82151500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).