2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride

C17H33ClN4O — CID 120898244

IUPAC2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCC1(CN2CCCN(CC(=O)N3CCCC3)CC2)CCNC1.Cl
InChIInChI=1S/C17H32N4O.ClH/c1-17(5-6-18-14-17)15-20-8-4-7-19(11-12-20)13-16(22)21-9-2-3-10-21;/h18H,2-15H2,1H3;1H
InChIKeyVXGZQBDZWYXPID-UHFFFAOYSA-N
MW344.93 g/mol
LogP1.04
Rot. Bonds4

About 2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride

2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride (PubChem CID 120898244) has the molecular formula C17H33ClN4O and a molecular weight of 344.93 g/mol. Its IUPAC name is 2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
PubChem CID120898244
Molecular FormulaC17H33ClN4O
Molecular Weight344.93 g/mol
Exact Mass344.23
IUPAC Name2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCC1(CN2CCCN(CC(=O)N3CCCC3)CC2)CCNC1.Cl
InChIInChI=1S/C17H32N4O.ClH/c1-17(5-6-18-14-17)15-20-8-4-7-19(11-12-20)13-16(22)21-9-2-3-10-21;/h18H,2-15H2,1H3;1H
InChIKeyVXGZQBDZWYXPID-UHFFFAOYSA-N
XLogP1.04
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.93
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone
CID 120897835
1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120897299
2-cyclohexyl-1-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanone
CID 120903102
N,N-diethyl-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]acetamide
CID 120897865
[6-[(3-methylpyrrolidin-3-yl)methyl]-6-azaspiro[2.5]octan-2-yl]-piperidin-1-ylmethanone;hydrochloride
CID 120905036
N,N-diethyl-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride
CID 120898363
N-butan-2-yl-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]acetamide;hydrochloride
CID 120898228
2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]ethanol;hydrochloride
CID 120897174
1-(4-ethylpiperazin-1-yl)-2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]ethanone
CID 120900089
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
N-(4-methylcyclohexyl)-2-[4-[(3-methylpyrrolidin-3-yl)methyl]piperazin-1-yl]acetamide;hydrochloride
CID 120899912

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride?
The IUPAC name of 2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride (CID 120898244) is 2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride is CC1(CN2CCCN(CC(=O)N3CCCC3)CC2)CCNC1.Cl.
What is the InChIKey of 2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride?
The InChIKey is VXGZQBDZWYXPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O.ClH/c1-17(5-6-18-14-17)15-20-8-4-7-19(11-12-20)13-16(22)21-9-2-3-10-21;/h18H,2-15H2,1H3;1H.
What are the key properties of 2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride?
2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride has a molecular weight of 344.93 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylpyrrolidin-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 120898244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).