(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride

C16H27Cl2N3O3 — CID 119898744

IUPAC(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
SMILESCOc1cc(OC)cc(N2CCC(CNC(=O)[C@@H](C)N)C2)c1.Cl.Cl
InChIInChI=1S/C16H25N3O3.2ClH/c1-11(17)16(20)18-9-12-4-5-19(10-12)13-6-14(21-2)8-15(7-13)22-3;;/h6-8,11-12H,4-5,9-10,17H2,1-3H3,(H,18,20);2*1H/t11-,12?;;/m1../s1
InChIKeyNQQMJTAFHWAAOT-HLQRPDAISA-N
MW380.32 g/mol
LogP1.84
Rot. Bonds6

About (2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride

(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride (PubChem CID 119898744) has the molecular formula C16H27Cl2N3O3 and a molecular weight of 380.32 g/mol. Its IUPAC name is (2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
PubChem CID119898744
Molecular FormulaC16H27Cl2N3O3
Molecular Weight380.32 g/mol
Exact Mass379.14
IUPAC Name(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
SMILESCOc1cc(OC)cc(N2CCC(CNC(=O)[C@@H](C)N)C2)c1.Cl.Cl
InChIInChI=1S/C16H25N3O3.2ClH/c1-11(17)16(20)18-9-12-4-5-19(10-12)13-6-14(21-2)8-15(7-13)22-3;;/h6-8,11-12H,4-5,9-10,17H2,1-3H3,(H,18,20);2*1H/t11-,12?;;/m1../s1
InChIKeyNQQMJTAFHWAAOT-HLQRPDAISA-N
XLogP1.84
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
CID 119898755
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride
CID 119898718
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120670556
(2R)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 119860635
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 99848777
1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119898769
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119898742
N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide
CID 124847105
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea
CID 129352995
2-amino-6-chloro-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
CID 136514213

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride?
The IUPAC name of (2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride (CID 119898744) is (2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride?
The canonical SMILES for (2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride is COc1cc(OC)cc(N2CCC(CNC(=O)[C@@H](C)N)C2)c1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride?
The InChIKey is NQQMJTAFHWAAOT-HLQRPDAISA-N. The full InChI is InChI=1S/C16H25N3O3.2ClH/c1-11(17)16(20)18-9-12-4-5-19(10-12)13-6-14(21-2)8-15(7-13)22-3;;/h6-8,11-12H,4-5,9-10,17H2,1-3H3,(H,18,20);2*1H/t11-,12?;;/m1../s1.
What are the key properties of (2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride?
(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride has a molecular weight of 380.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride is sourced from PubChem (CID 119898744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).