N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide

C22H29N2O2S+ — CID 2288627

IUPACN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide
SMILESCc1cccc(CSCCNC(=O)c2ccc(C[NH+]3CCOCC3)cc2)c1
InChIInChI=1S/C22H28N2O2S/c1-18-3-2-4-20(15-18)17-27-14-9-23-22(25)21-7-5-19(6-8-21)16-24-10-12-26-13-11-24/h2-8,15H,9-14,16-17H2,1H3,(H,23,25)/p+1
InChIKeyCKGYFUFCSQKILU-UHFFFAOYSA-O
MW385.55 g/mol
LogP2.07
Rot. Bonds8

About N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide

N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide (PubChem CID 2288627) has the molecular formula C22H29N2O2S+ and a molecular weight of 385.55 g/mol. Its IUPAC name is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide
PubChem CID2288627
Molecular FormulaC22H29N2O2S+
Molecular Weight385.55 g/mol
Exact Mass385.19
IUPAC NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide
SMILESCc1cccc(CSCCNC(=O)c2ccc(C[NH+]3CCOCC3)cc2)c1
InChIInChI=1S/C22H28N2O2S/c1-18-3-2-4-20(15-18)17-27-14-9-23-22(25)21-7-5-19(6-8-21)16-24-10-12-26-13-11-24/h2-8,15H,9-14,16-17H2,1H3,(H,23,25)/p+1
InChIKeyCKGYFUFCSQKILU-UHFFFAOYSA-O
XLogP2.07
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
CID 126175616
4-(benzenesulfonamido)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 126414764
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 32964700
N-(3-acetamidophenyl)-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 7393123
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357
4-[(4-methylphenyl)sulfanylmethyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7379251
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide
CID 126180652
2-(3-chlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 100650916
N-cyclopropyl-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 7457311
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414923
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide?
The IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide (CID 2288627) is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide?
The canonical SMILES for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide is Cc1cccc(CSCCNC(=O)c2ccc(C[NH+]3CCOCC3)cc2)c1.
What is the InChIKey of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide?
The InChIKey is CKGYFUFCSQKILU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O2S/c1-18-3-2-4-20(15-18)17-27-14-9-23-22(25)21-7-5-19(6-8-21)16-24-10-12-26-13-11-24/h2-8,15H,9-14,16-17H2,1H3,(H,23,25)/p+1.
What are the key properties of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide?
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide has a molecular weight of 385.55 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide is sourced from PubChem (CID 2288627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).