3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide

C20H32N2O3 — CID 119552125

IUPAC3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)C2CCNC2)cc1OCCCC
InChIInChI=1S/C20H32N2O3/c1-4-6-12-24-18-9-8-16(14-19(18)25-13-7-5-2)20(23)22(3)17-10-11-21-15-17/h8-9,14,17,21H,4-7,10-13,15H2,1-3H3
InChIKeyCOSLXNMSDYEASB-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.48
Rot. Bonds10

About 3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide

3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide (PubChem CID 119552125) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
PubChem CID119552125
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
SMILESCCCCOc1ccc(C(=O)N(C)C2CCNC2)cc1OCCCC
InChIInChI=1S/C20H32N2O3/c1-4-6-12-24-18-9-8-16(14-19(18)25-13-7-5-2)20(23)22(3)17-10-11-21-15-17/h8-9,14,17,21H,4-7,10-13,15H2,1-3H3
InChIKeyCOSLXNMSDYEASB-UHFFFAOYSA-N
XLogP3.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-piperidin-4-yl-3,4-dipropoxybenzamide
CID 119443973
4-(3-methoxypropoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119552321
4-butoxy-3-chloro-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119553771
N-(azetidin-3-yl)-4-butoxy-N-methylbenzamide
CID 66185454
N-piperidin-4-yl-3,4-dipropoxy-N-propylbenzamide
CID 119825767
N-methyl-4-oxo-4-(4-pentoxyphenyl)-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119553689
5-chloro-N-methyl-2-propoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119550406
2-butyl-N-methyl-1,3-dioxo-N-pyrrolidin-3-ylisoindole-5-carboxamide
CID 119553699
N-methyl-4-[methyl(propyl)amino]-N-pyrrolidin-3-ylbenzamide;dihydrochloride
CID 119554876
4-cyclopentyloxy-3-methoxy-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119552147
4-butoxy-3-ethoxy-N-piperidin-3-ylbenzamide
CID 119426765
4-(cyclopropylmethoxy)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119551835

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide (CID 119552125) is 3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide is CCCCOc1ccc(C(=O)N(C)C2CCNC2)cc1OCCCC.
What is the InChIKey of 3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide?
The InChIKey is COSLXNMSDYEASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-4-6-12-24-18-9-8-16(14-19(18)25-13-7-5-2)20(23)22(3)17-10-11-21-15-17/h8-9,14,17,21H,4-7,10-13,15H2,1-3H3.
What are the key properties of 3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide?
3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide has a molecular weight of 348.49 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutoxy-N-methyl-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 119552125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).