2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride

C16H31Cl2N3O2 — CID 120801009

IUPAC2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCC(CN2CCCC2)C1)C1CCOCC1
InChIInChI=1S/C16H29N3O2.2ClH/c17-15(14-4-9-21-10-5-14)16(20)19-8-3-13(12-19)11-18-6-1-2-7-18;;/h13-15H,1-12,17H2;2*1H
InChIKeyOECQBBQKJXTGAQ-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.53
Rot. Bonds4

About 2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride

2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride (PubChem CID 120801009) has the molecular formula C16H31Cl2N3O2 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
PubChem CID120801009
Molecular FormulaC16H31Cl2N3O2
Molecular Weight368.35 g/mol
Exact Mass367.18
IUPAC Name2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCC(CN2CCCC2)C1)C1CCOCC1
InChIInChI=1S/C16H29N3O2.2ClH/c17-15(14-4-9-21-10-5-14)16(20)19-8-3-13(12-19)11-18-6-1-2-7-18;;/h13-15H,1-12,17H2;2*1H
InChIKeyOECQBBQKJXTGAQ-UHFFFAOYSA-N
XLogP1.53
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 120801010
2-amino-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120798264
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120792917
2-amino-2-(oxan-4-yl)-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 120800008
2-amino-1-[3-(2-methylpropyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120795292
1-[2-amino-2-(oxan-4-yl)acetyl]-N-(cyclopropylmethyl)piperidine-3-carboxamide
CID 120787494
2-amino-1-[3-(ethoxymethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120793368
(2R)-2-amino-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 119875808
2-amino-1-[3-(2-methylpropoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120796599
2-amino-2-phenyl-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119892520
2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120793854
2-amino-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120785200

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride (CID 120801009) is 2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride is Cl.Cl.NC(C(=O)N1CCC(CN2CCCC2)C1)C1CCOCC1.
What is the InChIKey of 2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The InChIKey is OECQBBQKJXTGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2.2ClH/c17-15(14-4-9-21-10-5-14)16(20)19-8-3-13(12-19)11-18-6-1-2-7-18;;/h13-15H,1-12,17H2;2*1H.
What are the key properties of 2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?
2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride has a molecular weight of 368.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 120801009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).