N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide

C23H27ClN2O2 — CID 166205987

IUPACN-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide
SMILESO=C(NCC1CCN(c2ccc(Cl)cc2)C1)c1ccc(C2CCCOC2)cc1
InChIInChI=1S/C23H27ClN2O2/c24-21-7-9-22(10-8-21)26-12-11-17(15-26)14-25-23(27)19-5-3-18(4-6-19)20-2-1-13-28-16-20/h3-10,17,20H,1-2,11-16H2,(H,25,27)
InChIKeyDRNNYUWTFXNBLA-UHFFFAOYSA-N
MW398.93 g/mol
LogP4.49
Rot. Bonds5

About N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide

N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide (PubChem CID 166205987) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide
PubChem CID166205987
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC NameN-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide
SMILESO=C(NCC1CCN(c2ccc(Cl)cc2)C1)c1ccc(C2CCCOC2)cc1
InChIInChI=1S/C23H27ClN2O2/c24-21-7-9-22(10-8-21)26-12-11-17(15-26)14-25-23(27)19-5-3-18(4-6-19)20-2-1-13-28-16-20/h3-10,17,20H,1-2,11-16H2,(H,25,27)
InChIKeyDRNNYUWTFXNBLA-UHFFFAOYSA-N
XLogP4.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(oxan-4-ylmethyl)benzamide
CID 110736386
N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 94799317
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 110640634
N-[2-[[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]methylamino]-2-oxoethyl]butanamide
CID 94814610
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976
N-[[1-(2-methylphenyl)pyrrolidin-3-yl]methyl]-4-morpholin-4-ylbenzamide
CID 131890040
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4,4-dimethylpiperidine-1-carboxamide
CID 166184698
4-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 94799655
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylpiperidine-1-carboxamide
CID 166217219
4-chloro-N-[(1-pyridin-3-ylpiperidin-4-yl)methyl]benzamide
CID 91624801
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 60591659

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide (CID 166205987) is N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide is O=C(NCC1CCN(c2ccc(Cl)cc2)C1)c1ccc(C2CCCOC2)cc1.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide?
The InChIKey is DRNNYUWTFXNBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c24-21-7-9-22(10-8-21)26-12-11-17(15-26)14-25-23(27)19-5-3-18(4-6-19)20-2-1-13-28-16-20/h3-10,17,20H,1-2,11-16H2,(H,25,27).
What are the key properties of N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide?
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide has a molecular weight of 398.93 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4-(oxan-3-yl)benzamide is sourced from PubChem (CID 166205987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).