4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride

C17H29Cl2N3O4 — CID 120597456

IUPAC4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride
SMILESCOc1cc(OC)cc(N2CCC(NC(=O)CC(CN)OC)C2)c1.Cl.Cl
InChIInChI=1S/C17H27N3O4.2ClH/c1-22-14-6-13(7-15(8-14)23-2)20-5-4-12(11-20)19-17(21)9-16(10-18)24-3;;/h6-8,12,16H,4-5,9-11,18H2,1-3H3,(H,19,21);2*1H
InChIKeyQQQYWAQXUWCWMY-UHFFFAOYSA-N
MW410.34 g/mol
LogP1.61
Rot. Bonds8

About 4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride

4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride (PubChem CID 120597456) has the molecular formula C17H29Cl2N3O4 and a molecular weight of 410.34 g/mol. Its IUPAC name is 4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride
PubChem CID120597456
Molecular FormulaC17H29Cl2N3O4
Molecular Weight410.34 g/mol
Exact Mass409.15
IUPAC Name4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride
SMILESCOc1cc(OC)cc(N2CCC(NC(=O)CC(CN)OC)C2)c1.Cl.Cl
InChIInChI=1S/C17H27N3O4.2ClH/c1-22-14-6-13(7-15(8-14)23-2)20-5-4-12(11-20)19-17(21)9-16(10-18)24-3;;/h6-8,12,16H,4-5,9-11,18H2,1-3H3,(H,19,21);2*1H
InChIKeyQQQYWAQXUWCWMY-UHFFFAOYSA-N
XLogP1.61
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride
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CID 120597287
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119899338
4-amino-N-[1-(2,6-difluorophenyl)pyrrolidin-3-yl]-3-methoxybutanamide
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CID 119899384
(2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide
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4-amino-3-methoxy-N-(1-methylpiperidin-4-yl)butanamide
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4-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide
CID 120942736
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-hydroxycyclohexane-1-carboxamide
CID 91644359
3-amino-N-[1-(3-methoxyphenyl)piperidin-3-yl]butanamide
CID 119884246
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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride?
The IUPAC name of 4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride (CID 120597456) is 4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride.
What is the SMILES notation for 4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride?
The canonical SMILES for 4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride is COc1cc(OC)cc(N2CCC(NC(=O)CC(CN)OC)C2)c1.Cl.Cl.
What is the InChIKey of 4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride?
The InChIKey is QQQYWAQXUWCWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4.2ClH/c1-22-14-6-13(7-15(8-14)23-2)20-5-4-12(11-20)19-17(21)9-16(10-18)24-3;;/h6-8,12,16H,4-5,9-11,18H2,1-3H3,(H,19,21);2*1H.
What are the key properties of 4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride?
4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride has a molecular weight of 410.34 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride is sourced from PubChem (CID 120597456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).