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

C17H29Cl2N3O3 — CID 119899338

IUPACN-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)NC1CCN(c2cc(OC)cc(OC)c2)C1.Cl.Cl
InChIInChI=1S/C17H27N3O3.2ClH/c1-18-7-4-5-17(21)19-13-6-8-20(12-13)14-9-15(22-2)11-16(10-14)23-3;;/h9-11,13,18H,4-8,12H2,1-3H3,(H,19,21);2*1H
InChIKeyFOSWEWVECGAPOQ-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.24
Rot. Bonds8

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

N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride (PubChem CID 119899338) has the molecular formula C17H29Cl2N3O3 and a molecular weight of 394.34 g/mol. Its IUPAC name is N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
PubChem CID119899338
Molecular FormulaC17H29Cl2N3O3
Molecular Weight394.34 g/mol
Exact Mass393.16
IUPAC NameN-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)NC1CCN(c2cc(OC)cc(OC)c2)C1.Cl.Cl
InChIInChI=1S/C17H27N3O3.2ClH/c1-18-7-4-5-17(21)19-13-6-8-20(12-13)14-9-15(22-2)11-16(10-14)23-3;;/h9-11,13,18H,4-8,12H2,1-3H3,(H,19,21);2*1H
InChIKeyFOSWEWVECGAPOQ-UHFFFAOYSA-N
XLogP2.24
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide
CID 119876236
4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride
CID 120597456
N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119884373
4-(methylamino)-N-(1-phenylpiperidin-3-yl)butanamide
CID 119888744
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]benzamide
CID 71863722
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119899384
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-hydroxycyclohexane-1-carboxamide
CID 91644359
4-(methylamino)-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]butanamide;dihydrochloride
CID 119889291
4-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide
CID 120942736
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 71863545
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxypiperidine-4-carboxamide;dihydrochloride
CID 119899376
N-[1-(4-methoxyphenyl)pyrrolidin-3-yl]prop-2-enamide
CID 139018722

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride?
The IUPAC name of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride (CID 119899338) is N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride.
What is the SMILES notation for N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride?
The canonical SMILES for N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride is CNCCCC(=O)NC1CCN(c2cc(OC)cc(OC)c2)C1.Cl.Cl.
What is the InChIKey of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride?
The InChIKey is FOSWEWVECGAPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.2ClH/c1-18-7-4-5-17(21)19-13-6-8-20(12-13)14-9-15(22-2)11-16(10-14)23-3;;/h9-11,13,18H,4-8,12H2,1-3H3,(H,19,21);2*1H.
What are the key properties of N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride?
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride has a molecular weight of 394.34 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride is sourced from PubChem (CID 119899338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).