N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C22H26ClN3O3 — CID 51965397

IUPACN-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)NCc1cccc(NC(=O)N2CCCC2)c1
InChIInChI=1S/C22H26ClN3O3/c1-15-12-18(23)8-9-20(15)29-16(2)21(27)24-14-17-6-5-7-19(13-17)25-22(28)26-10-3-4-11-26/h5-9,12-13,16H,3-4,10-11,14H2,1-2H3,(H,24,27)(H,25,28)/t16-/m0/s1
InChIKeyXZENMOWXEUYVGI-INIZCTEOSA-N
MW415.92 g/mol
LogP4.36
Rot. Bonds6

About N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 51965397) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID51965397
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC NameN-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)NCc1cccc(NC(=O)N2CCCC2)c1
InChIInChI=1S/C22H26ClN3O3/c1-15-12-18(23)8-9-20(15)29-16(2)21(27)24-14-17-6-5-7-19(13-17)25-22(28)26-10-3-4-11-26/h5-9,12-13,16H,3-4,10-11,14H2,1-2H3,(H,24,27)(H,25,28)/t16-/m0/s1
InChIKeyXZENMOWXEUYVGI-INIZCTEOSA-N
XLogP4.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4198833
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
N-[3-[[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111680660
N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
CID 119743712
N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862760
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
N-[3-[[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862256
N-[3-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 33014645
2-(4-chloro-2-methylphenoxy)-N-(cyclopropylmethyl)propanamide
CID 86921283
N-[3-[[[2-(2,6-dichlorophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 60524787
N-(3-aminophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 43079181
(2R)-N-(3-bromophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 1009322

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 51965397) is N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCc1cccc(NC(=O)N2CCCC2)c1.
What is the InChIKey of N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is XZENMOWXEUYVGI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-15-12-18(23)8-9-20(15)29-16(2)21(27)24-14-17-6-5-7-19(13-17)25-22(28)26-10-3-4-11-26/h5-9,12-13,16H,3-4,10-11,14H2,1-2H3,(H,24,27)(H,25,28)/t16-/m0/s1.
What are the key properties of N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 415.92 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 51965397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).