1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride

C14H22Cl3N3O2 — CID 119413450

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
SMILESCOc1ccc(Cl)cc1NCCC(=O)N1CC[C@@H](N)C1.Cl.Cl
InChIInChI=1S/C14H20ClN3O2.2ClH/c1-20-13-3-2-10(15)8-12(13)17-6-4-14(19)18-7-5-11(16)9-18;;/h2-3,8,11,17H,4-7,9,16H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyHHXWMNNAYIKPHM-NVJADKKVSA-N
MW370.71 g/mol
LogP2.55
Rot. Bonds5

About 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride (PubChem CID 119413450) has the molecular formula C14H22Cl3N3O2 and a molecular weight of 370.71 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
PubChem CID119413450
Molecular FormulaC14H22Cl3N3O2
Molecular Weight370.71 g/mol
Exact Mass369.08
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
SMILESCOc1ccc(Cl)cc1NCCC(=O)N1CC[C@@H](N)C1.Cl.Cl
InChIInChI=1S/C14H20ClN3O2.2ClH/c1-20-13-3-2-10(15)8-12(13)17-6-4-14(19)18-7-5-11(16)9-18;;/h2-3,8,11,17H,4-7,9,16H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyHHXWMNNAYIKPHM-NVJADKKVSA-N
XLogP2.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.71
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561086
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 120655428
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119634623
3-(5-chloro-2-methoxyanilino)-1-[(2R,4R)-4-hydroxy-2-methylpiperidin-1-yl]propan-1-one
CID 99779193
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride
CID 120813930
3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027259
N-(2-aminoethyl)-3-(5-chloro-2-methoxyanilino)propanamide;dihydrochloride
CID 119385515
3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014463
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
N-(5-chloro-2-methoxyphenyl)-1-pentanoylpiperidine-4-carboxamide
CID 113007400

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride (CID 119413450) is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride is COc1ccc(Cl)cc1NCCC(=O)N1CC[C@@H](N)C1.Cl.Cl.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride?
The InChIKey is HHXWMNNAYIKPHM-NVJADKKVSA-N. The full InChI is InChI=1S/C14H20ClN3O2.2ClH/c1-20-13-3-2-10(15)8-12(13)17-6-4-14(19)18-7-5-11(16)9-18;;/h2-3,8,11,17H,4-7,9,16H2,1H3;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride has a molecular weight of 370.71 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride is sourced from PubChem (CID 119413450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).