4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one

C18H26N2O4 — CID 119485550

IUPAC4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCC(CN)C1
InChIInChI=1S/C18H26N2O4/c1-13(21)15-5-6-16(17(10-15)23-2)24-9-3-4-18(22)20-8-7-14(11-19)12-20/h5-6,10,14H,3-4,7-9,11-12,19H2,1-2H3
InChIKeyJNFVCNDPPVJIGH-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.86
Rot. Bonds8

About 4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one

4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 119485550) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID119485550
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCC(CN)C1
InChIInChI=1S/C18H26N2O4/c1-13(21)15-5-6-16(17(10-15)23-2)24-9-3-4-18(22)20-8-7-14(11-19)12-20/h5-6,10,14H,3-4,7-9,11-12,19H2,1-2H3
InChIKeyJNFVCNDPPVJIGH-UHFFFAOYSA-N
XLogP1.86
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119483805
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 60521078
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
N-[1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 46491795
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124611665
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119487122
1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidine-2-carboxylic acid
CID 119175739
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one
CID 119486137
1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 55924665
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119483773
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 124611382
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one (CID 119485550) is 4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one is COc1cc(C(C)=O)ccc1OCCCC(=O)N1CCC(CN)C1.
What is the InChIKey of 4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is JNFVCNDPPVJIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(21)15-5-6-16(17(10-15)23-2)24-9-3-4-18(22)20-8-7-14(11-19)12-20/h5-6,10,14H,3-4,7-9,11-12,19H2,1-2H3.
What are the key properties of 4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one?
4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 334.42 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 119485550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).