N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide

C21H25ClN2O2 — CID 23908443

IUPACN-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-15(2)14-26-18-8-5-16(6-9-18)21(25)23-17-7-10-20(19(22)13-17)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,23,25)
InChIKeyJTOIBFPQGUXNHT-UHFFFAOYSA-N
MW372.90 g/mol
LogP5.23
Rot. Bonds6

About N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide

N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide (PubChem CID 23908443) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide
PubChem CID23908443
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-15(2)14-26-18-8-5-16(6-9-18)21(25)23-17-7-10-20(19(22)13-17)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,23,25)
InChIKeyJTOIBFPQGUXNHT-UHFFFAOYSA-N
XLogP5.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-propan-2-yloxybenzamide
CID 1227276
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17110190
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 3340593
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 21168713
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17318021
4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
2,4-dichloro-N-[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]benzamide
CID 2263896
4-(2-methylpropoxy)-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079614
2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide
CID 19629925
4-butoxy-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358488
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-methoxybenzamide
CID 17102771

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide (CID 23908443) is N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1.
What is the InChIKey of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide?
The InChIKey is JTOIBFPQGUXNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-15(2)14-26-18-8-5-16(6-9-18)21(25)23-17-7-10-20(19(22)13-17)24-11-3-4-12-24/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,23,25).
What are the key properties of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide?
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide has a molecular weight of 372.90 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 23908443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).