1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C24H29ClN2O4 — CID 42680739

IUPAC1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(C2CN(C(=O)c3ccc(Cl)cc3)CC2C(=O)NCC(C)C)c1
InChIInChI=1S/C24H29ClN2O4/c1-15(2)12-26-23(28)21-14-27(24(29)16-5-7-17(25)8-6-16)13-20(21)19-11-18(30-3)9-10-22(19)31-4/h5-11,15,20-21H,12-14H2,1-4H3,(H,26,28)
InChIKeyRWKDCIVPAYVALZ-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.99
Rot. Bonds7

About 1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide

1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 42680739) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID42680739
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(C2CN(C(=O)c3ccc(Cl)cc3)CC2C(=O)NCC(C)C)c1
InChIInChI=1S/C24H29ClN2O4/c1-15(2)12-26-23(28)21-14-27(24(29)16-5-7-17(25)8-6-16)13-20(21)19-11-18(30-3)9-10-22(19)31-4/h5-11,15,20-21H,12-14H2,1-4H3,(H,26,28)
InChIKeyRWKDCIVPAYVALZ-UHFFFAOYSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154038
4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680728
4-(2,4-dimethoxyphenyl)-1-(4-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681626
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150493
4-(2,5-dimethoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42680732
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150504
(3R,4S)-1-(3-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150772
(3S,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153785
(3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153783
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150576
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93154059
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 42680739) is 1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c(C2CN(C(=O)c3ccc(Cl)cc3)CC2C(=O)NCC(C)C)c1.
What is the InChIKey of 1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is RWKDCIVPAYVALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-15(2)12-26-23(28)21-14-27(24(29)16-5-7-17(25)8-6-16)13-20(21)19-11-18(30-3)9-10-22(19)31-4/h5-11,15,20-21H,12-14H2,1-4H3,(H,26,28).
What are the key properties of 1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide?
1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 444.96 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42680739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).