4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

C22H28N2OS — CID 55873848

IUPAC4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCCSCc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C22H28N2OS/c1-2-26-17-18-9-11-19(12-10-18)22(25)23-15-20-7-3-4-8-21(20)16-24-13-5-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25)
InChIKeyCDUBDWXGLJPVIK-UHFFFAOYSA-N
MW368.55 g/mol
LogP4.47
Rot. Bonds8

About 4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide

4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 55873848) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID55873848
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESCCSCc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C22H28N2OS/c1-2-26-17-18-9-11-19(12-10-18)22(25)23-15-20-7-3-4-8-21(20)16-24-13-5-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25)
InChIKeyCDUBDWXGLJPVIK-UHFFFAOYSA-N
XLogP4.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8969533
4-propan-2-yl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142470
4-cyano-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8968920
4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142408
4-(methanesulfonamido)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 42121264
4-(2-oxopiperidin-1-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24516619
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55715224
4-ethoxy-3-methoxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9143127
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-4-pyrazol-1-ylbenzamide
CID 9069207
N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-4-(methylsulfonylmethyl)benzamide
CID 51947396
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-phenylbenzamide
CID 31961123

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide (CID 55873848) is 4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is CCSCc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is CDUBDWXGLJPVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-2-26-17-18-9-11-19(12-10-18)22(25)23-15-20-7-3-4-8-21(20)16-24-13-5-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25).
What are the key properties of 4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide?
4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 368.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 55873848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).