2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride

C20H37ClN4O2 — CID 120772053

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCC1(CN)CCN(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)C1.Cl
InChIInChI=1S/C20H36N4O2.ClH/c1-20(15-21)8-13-22(16-20)14-18(25)23-11-6-17(7-12-23)19(26)24-9-4-2-3-5-10-24;/h17H,2-16,21H2,1H3;1H
InChIKeyGJULWDZROSJHID-UHFFFAOYSA-N
MW401.00 g/mol
LogP1.72
Rot. Bonds4

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 120772053) has the molecular formula C20H37ClN4O2 and a molecular weight of 401.00 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID120772053
Molecular FormulaC20H37ClN4O2
Molecular Weight401.00 g/mol
Exact Mass400.26
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCC1(CN)CCN(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)C1.Cl
InChIInChI=1S/C20H36N4O2.ClH/c1-20(15-21)8-13-22(16-20)14-18(25)23-11-6-17(7-12-23)19(26)24-9-4-2-3-5-10-24;/h17H,2-16,21H2,1H3;1H
InChIKeyGJULWDZROSJHID-UHFFFAOYSA-N
XLogP1.72
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.00
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride with MolForge

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Related Compounds

2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-(azepan-1-yl)ethanone
CID 107160703
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-cyclopentylmethanone
CID 120806071
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 120773946
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 130562485
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 120772368
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-cyclopropylacetamide;hydrochloride
CID 120772051
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 113003020
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-cyclohexylethyl)acetamide;hydrochloride
CID 120772426
2-(azocan-1-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 87012815
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120805178
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 120772614
4-methyl-1-(2-oxo-2-piperidin-1-ylethyl)piperidine-4-carbothioamide
CID 107161559

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride (CID 120772053) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride is CC1(CN)CCN(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)C1.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is GJULWDZROSJHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.ClH/c1-20(15-21)8-13-22(16-20)14-18(25)23-11-6-17(7-12-23)19(26)24-9-4-2-3-5-10-24;/h17H,2-16,21H2,1H3;1H.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 401.00 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120772053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).