4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

C25H32ClN3O3 — CID 25496500

IUPAC4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccccc1[C@H](CNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C)N1CCCC1
InChIInChI=1S/C25H32ClN3O3/c1-17(2)23(28-24(30)18-10-12-19(26)13-11-18)25(31)27-16-21(29-14-6-7-15-29)20-8-4-5-9-22(20)32-3/h4-5,8-13,17,21,23H,6-7,14-16H2,1-3H3,(H,27,31)(H,28,30)/t21-,23-/m0/s1
InChIKeyBXEJYXVZHDFCMA-GMAHTHKFSA-N
MW458.00 g/mol
LogP4.06
Rot. Bonds9

About 4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 25496500) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID25496500
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccccc1[C@H](CNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C)N1CCCC1
InChIInChI=1S/C25H32ClN3O3/c1-17(2)23(28-24(30)18-10-12-19(26)13-11-18)25(31)27-16-21(29-14-6-7-15-29)20-8-4-5-9-22(20)32-3/h4-5,8-13,17,21,23H,6-7,14-16H2,1-3H3,(H,27,31)(H,28,30)/t21-,23-/m0/s1
InChIKeyBXEJYXVZHDFCMA-GMAHTHKFSA-N
XLogP4.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 25478879
N-[(2R)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 25487459
N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 25487454
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide
CID 34981994
methyl 4-[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]benzoate
CID 60533855
2-(5-chloro-2-methoxyphenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 51926822
3-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 46422201
4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 43006594
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55950109
4-chloro-N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 112789965
N-[2-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 34937128
2-(2-fluorophenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 34936220

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 25496500) is 4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is COc1ccccc1[C@H](CNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C)N1CCCC1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is BXEJYXVZHDFCMA-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-17(2)23(28-24(30)18-10-12-19(26)13-11-18)25(31)27-16-21(29-14-6-7-15-29)20-8-4-5-9-22(20)32-3/h4-5,8-13,17,21,23H,6-7,14-16H2,1-3H3,(H,27,31)(H,28,30)/t21-,23-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 458.00 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 25496500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).