4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine

C23H41N3O4S — CID 143248485

IUPAC4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine
SMILESCCCSNC1CCNC1.COCCCOc1cc(C(=O)N(C)C(C)C)ccc1OC
InChIInChI=1S/C16H25NO4.C7H16N2S/c1-12(2)17(3)16(18)13-7-8-14(20-5)15(11-13)21-10-6-9-19-4;1-2-5-10-9-7-3-4-8-6-7/h7-8,11-12H,6,9-10H2,1-5H3;7-9H,2-6H2,1H3
InChIKeyVQFFIOORZCUVFF-UHFFFAOYSA-N
MW455.67 g/mol
LogP3.59
Rot. Bonds12

About 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine

4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine (PubChem CID 143248485) has the molecular formula C23H41N3O4S and a molecular weight of 455.67 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine.

Molecular Properties

Compound Name4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine
PubChem CID143248485
Molecular FormulaC23H41N3O4S
Molecular Weight455.67 g/mol
Exact Mass455.28
IUPAC Name4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine
SMILESCCCSNC1CCNC1.COCCCOc1cc(C(=O)N(C)C(C)C)ccc1OC
InChIInChI=1S/C16H25NO4.C7H16N2S/c1-12(2)17(3)16(18)13-7-8-14(20-5)15(11-13)21-10-6-9-19-4;1-2-5-10-9-7-3-4-8-6-7/h7-8,11-12H,6,9-10H2,1-5H3;7-9H,2-6H2,1H3
InChIKeyVQFFIOORZCUVFF-UHFFFAOYSA-N
XLogP3.59
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-pyrrolidin-3-ylcarbamate;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 143248641
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;1-methoxypropylbenzene;N-pyrrolidin-3-ylformamide
CID 143248726
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 59224071
N,N-dimethyl-1-pyrrolidin-3-ylmethanamine;ethylbenzene;4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 143294968
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;(3Z,5Z)-N-(pyrrolidin-3-ylmethyl)octa-3,5,7-trien-2-amine
CID 143294798
4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743
N-[4-(hydroxymethyl)piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59224139
4-methoxy-3-(3-methoxypropoxy)-N-(4-phenylpiperidin-3-yl)-N-propan-2-ylbenzamide
CID 70910455
N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272068
4-methoxy-3-(3-methoxypropoxy)-N-propan-2-yl-N-(pyrrolidin-3-ylmethyl)benzamide;N-methyl-1-phenylmethanamine
CID 143248741
N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 11851632
N-[[4-[[cyclopropanecarbonyl(methyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68616994

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine?
The IUPAC name of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine (CID 143248485) is 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine.
What is the SMILES notation for 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine?
The canonical SMILES for 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine is CCCSNC1CCNC1.COCCCOc1cc(C(=O)N(C)C(C)C)ccc1OC.
What is the InChIKey of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine?
The InChIKey is VQFFIOORZCUVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4.C7H16N2S/c1-12(2)17(3)16(18)13-7-8-14(20-5)15(11-13)21-10-6-9-19-4;1-2-5-10-9-7-3-4-8-6-7/h7-8,11-12H,6,9-10H2,1-5H3;7-9H,2-6H2,1H3.
What are the key properties of 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine?
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine has a molecular weight of 455.67 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide;N-propylsulfanylpyrrolidin-3-amine is sourced from PubChem (CID 143248485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).