N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

C25H32ClN3O3 — CID 25487454

IUPACN-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)C(C)C)cc1
InChIInChI=1S/C25H32ClN3O3/c1-17(2)23(28-24(30)18-10-12-19(32-3)13-11-18)25(31)27-16-22(29-14-6-7-15-29)20-8-4-5-9-21(20)26/h4-5,8-13,17,22-23H,6-7,14-16H2,1-3H3,(H,27,31)(H,28,30)/t22-,23-/m0/s1
InChIKeyKNXPZRYYWINKFQ-GOTSBHOMSA-N
MW458.00 g/mol
LogP4.06
Rot. Bonds9

About N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 25487454) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID25487454
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC NameN-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)C(C)C)cc1
InChIInChI=1S/C25H32ClN3O3/c1-17(2)23(28-24(30)18-10-12-19(32-3)13-11-18)25(31)27-16-22(29-14-6-7-15-29)20-8-4-5-9-21(20)26/h4-5,8-13,17,22-23H,6-7,14-16H2,1-3H3,(H,27,31)(H,28,30)/t22-,23-/m0/s1
InChIKeyKNXPZRYYWINKFQ-GOTSBHOMSA-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

N-[(2R)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 25487459
4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 25478879
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 17011529
4-chloro-N-[(2S)-1-[[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 25496500
4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 43006594
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-propan-2-yloxybenzamide
CID 35043648
N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 112789946
N-[(2R)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40720884
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
4-chloro-N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 112789965
N-[1-[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55609869
2-bromo-N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-5-methoxybenzamide
CID 43007289

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 25487454) is N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is KNXPZRYYWINKFQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-17(2)23(28-24(30)18-10-12-19(32-3)13-11-18)25(31)27-16-22(29-14-6-7-15-29)20-8-4-5-9-21(20)26/h4-5,8-13,17,22-23H,6-7,14-16H2,1-3H3,(H,27,31)(H,28,30)/t22-,23-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide 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 N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 25487454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).