N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide

C20H23ClN2O3 — CID 89134981

IUPACN-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N[C@H](CC=O)Cc2ccc(N)cc2)cc1Cl
InChIInChI=1S/C20H23ClN2O3/c1-2-11-26-19-8-5-15(13-18(19)21)20(25)23-17(9-10-24)12-14-3-6-16(22)7-4-14/h3-8,10,13,17H,2,9,11-12,22H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyPGMBHWBQKDIVMO-QGZVFWFLSA-N
MW374.87 g/mol
LogP3.64
Rot. Bonds9

About N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide

N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide (PubChem CID 89134981) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide
PubChem CID89134981
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC NameN-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N[C@H](CC=O)Cc2ccc(N)cc2)cc1Cl
InChIInChI=1S/C20H23ClN2O3/c1-2-11-26-19-8-5-15(13-18(19)21)20(25)23-17(9-10-24)12-14-3-6-16(22)7-4-14/h3-8,10,13,17H,2,9,11-12,22H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyPGMBHWBQKDIVMO-QGZVFWFLSA-N
XLogP3.64
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate
CID 67477303
(3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid
CID 58001931
N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide
CID 70908519
3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 173146094
2-(4-aminophenyl)-N-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]acetamide
CID 110515156
N-[2-(4-aminophenyl)ethyl]-3-ethoxy-4-propoxybenzamide;hydrochloride
CID 119548952
2-[(3-amino-4-propoxybenzoyl)amino]butanoic acid
CID 110496617
2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 110496619
3-chloro-4-ethoxy-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 133256897
3-[(3,4-dipropoxybenzoyl)amino]butanoic acid
CID 119220905
3-amino-4-chloro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107860609
N-[(2S)-1-aminopropan-2-yl]-3-ethoxy-4-propoxybenzamide
CID 120504957

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide?
The IUPAC name of N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide (CID 89134981) is N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide?
The canonical SMILES for N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide is CCCOc1ccc(C(=O)N[C@H](CC=O)Cc2ccc(N)cc2)cc1Cl.
What is the InChIKey of N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide?
The InChIKey is PGMBHWBQKDIVMO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-2-11-26-19-8-5-15(13-18(19)21)20(25)23-17(9-10-24)12-14-3-6-16(22)7-4-14/h3-8,10,13,17H,2,9,11-12,22H2,1H3,(H,23,25)/t17-/m1/s1.
What are the key properties of N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide?
N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide has a molecular weight of 374.87 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide is sourced from PubChem (CID 89134981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).