N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C23H36N2O5 — CID 42826329

IUPACN-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CN(C(=O)CC(C)C)CC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H36N2O5/c1-7-8-9-24-23(27)18-14-25(21(26)10-15(2)3)13-17(18)16-11-19(28-4)22(30-6)20(12-16)29-5/h11-12,15,17-18H,7-10,13-14H2,1-6H3,(H,24,27)
InChIKeyYVEDEKGRRUREGF-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.22
Rot. Bonds10

About N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 42826329) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID42826329
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC NameN-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CN(C(=O)CC(C)C)CC1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H36N2O5/c1-7-8-9-24-23(27)18-14-25(21(26)10-15(2)3)13-17(18)16-11-19(28-4)22(30-6)20(12-16)29-5/h11-12,15,17-18H,7-10,13-14H2,1-6H3,(H,24,27)
InChIKeyYVEDEKGRRUREGF-UHFFFAOYSA-N
XLogP3.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680578
(3R,4S)-1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149957
(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149810
(3S,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150355
(3R,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150356
(3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150349
(3R,4R)-N-butyl-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150396
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93152418
N-butyl-4-(3-fluorophenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42829611
(3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149834
(3S,4S)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150093
(3S,4R)-N-(3-methoxypropyl)-1-(3-methylbutanoyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 97479027

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 42826329) is N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is CCCCNC(=O)C1CN(C(=O)CC(C)C)CC1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is YVEDEKGRRUREGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-7-8-9-24-23(27)18-14-25(21(26)10-15(2)3)13-17(18)16-11-19(28-4)22(30-6)20(12-16)29-5/h11-12,15,17-18H,7-10,13-14H2,1-6H3,(H,24,27).
What are the key properties of N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42826329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).