2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide

C18H23N3OS — CID 174280143

IUPAC2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide
SMILESCCN(CC)Sc1ccc(CNC(=O)c2ccccc2N)cc1
InChIInChI=1S/C18H23N3OS/c1-3-21(4-2)23-15-11-9-14(10-12-15)13-20-18(22)16-7-5-6-8-17(16)19/h5-12H,3-4,13,19H2,1-2H3,(H,20,22)
InChIKeyHEAXKIHYRWVASJ-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.55
Rot. Bonds7

About 2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide

2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide (PubChem CID 174280143) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide
PubChem CID174280143
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide
SMILESCCN(CC)Sc1ccc(CNC(=O)c2ccccc2N)cc1
InChIInChI=1S/C18H23N3OS/c1-3-21(4-2)23-15-11-9-14(10-12-15)13-20-18(22)16-7-5-6-8-17(16)19/h5-12H,3-4,13,19H2,1-2H3,(H,20,22)
InChIKeyHEAXKIHYRWVASJ-UHFFFAOYSA-N
XLogP3.55
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[[6-(diethylamino)-3-pyridinyl]methyl]benzamide
CID 119946492
2-amino-N-[(4-chlorophenyl)methyl]benzamide
CID 7312564
2-amino-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]benzamide;dihydrochloride
CID 119946524
2-amino-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 60699275
2-amino-N-[(6-methoxy-3-pyridinyl)methyl]benzamide
CID 61250537
2-amino-N-[(4-methylphenyl)methylcarbamoyl]benzamide
CID 108899120
N'-(2-aminobenzoyl)-N-[(4-methylphenyl)methyl]oxamide
CID 108518149
N-[(4-aminophenyl)methyl]-2-methylbenzamide
CID 60892796
N-[(4-aminophenyl)methyl]-2-methylsulfanylbenzamide
CID 79214611
2-amino-N-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]benzamide
CID 87542425
2-amino-N-(2-phenylsulfanylethyl)benzamide
CID 60977100
2-amino-N-[(4-fluorophenyl)methylcarbamoyl]benzamide
CID 108867707

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide?
The IUPAC name of 2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide (CID 174280143) is 2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide is CCN(CC)Sc1ccc(CNC(=O)c2ccccc2N)cc1.
What is the InChIKey of 2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide?
The InChIKey is HEAXKIHYRWVASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-3-21(4-2)23-15-11-9-14(10-12-15)13-20-18(22)16-7-5-6-8-17(16)19/h5-12H,3-4,13,19H2,1-2H3,(H,20,22).
What are the key properties of 2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide?
2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide has a molecular weight of 329.47 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(diethylaminosulfanyl)phenyl]methyl]benzamide is sourced from PubChem (CID 174280143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).