4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride

C15H31Cl2N3O2 — CID 120595485

IUPAC4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCC(CN2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C15H29N3O2.2ClH/c1-20-14(11-16)10-15(19)18-8-4-13(5-9-18)12-17-6-2-3-7-17;;/h13-14H,2-12,16H2,1H3;2*1H
InChIKeyWGCMHDKDVLMZSS-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.53
Rot. Bonds6

About 4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride

4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride (PubChem CID 120595485) has the molecular formula C15H31Cl2N3O2 and a molecular weight of 356.34 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
PubChem CID120595485
Molecular FormulaC15H31Cl2N3O2
Molecular Weight356.34 g/mol
Exact Mass355.18
IUPAC Name4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCC(CN2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C15H29N3O2.2ClH/c1-20-14(11-16)10-15(19)18-8-4-13(5-9-18)12-17-6-2-3-7-17;;/h13-14H,2-12,16H2,1H3;2*1H
InChIKeyWGCMHDKDVLMZSS-UHFFFAOYSA-N
XLogP1.53
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 103155298
4-amino-1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methoxybutan-1-one
CID 120596449
4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120596615
4-amino-1-(4-cyclopentyloxypiperidin-1-yl)-3-methoxybutan-1-one;hydrochloride
CID 120591144
4-amino-3-methoxy-1-(4-methylazepan-1-yl)butan-1-one
CID 103155888
4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 120592110
4-amino-1-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120597446
4-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 103156847
4-amino-3-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one
CID 103155852
3-amino-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 62668546
4-amino-3-methoxy-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one
CID 120594917
4-amino-3-methoxy-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103532964

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride (CID 120595485) is 4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride is COC(CN)CC(=O)N1CCC(CN2CCCC2)CC1.Cl.Cl.
What is the InChIKey of 4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is WGCMHDKDVLMZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.2ClH/c1-20-14(11-16)10-15(19)18-8-4-13(5-9-18)12-17-6-2-3-7-17;;/h13-14H,2-12,16H2,1H3;2*1H.
What are the key properties of 4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 356.34 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 120595485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).