N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide

C19H21ClN2O — CID 833887

IUPACN-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1C
InChIInChI=1S/C19H21ClN2O/c1-13-5-6-15(11-14(13)2)19(23)21-16-7-8-18(17(20)12-16)22-9-3-4-10-22/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,23)
InChIKeyKTQWBORPCRWFIU-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.81
Rot. Bonds3

About N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide

N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide (PubChem CID 833887) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
PubChem CID833887
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC NameN-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1C
InChIInChI=1S/C19H21ClN2O/c1-13-5-6-15(11-14(13)2)19(23)21-16-7-8-18(17(20)12-16)22-9-3-4-10-22/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,23)
InChIKeyKTQWBORPCRWFIU-UHFFFAOYSA-N
XLogP4.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(3-chloro-4-piperidin-1-ylphenyl)-4-methoxybenzamide
CID 3922164
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-propan-2-yloxybenzamide
CID 1227276
N-(3-chloro-4-methylphenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225803
4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
CID 163326580
3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 38117000
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-(2-methylpropoxy)benzamide
CID 23908443
N-(3-chloro-4-methylphenyl)-4-hydroxy-3-methylbenzamide
CID 103951695
N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846
3,4-dichloro-N-(3,4-dimethylphenyl)benzamide
CID 677956
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide?
The IUPAC name of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide (CID 833887) is N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide.
What is the SMILES notation for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide?
The canonical SMILES for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1C.
What is the InChIKey of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide?
The InChIKey is KTQWBORPCRWFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-13-5-6-15(11-14(13)2)19(23)21-16-7-8-18(17(20)12-16)22-9-3-4-10-22/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,23).
What are the key properties of N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide?
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide has a molecular weight of 328.84 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide is sourced from PubChem (CID 833887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).