N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide

C23H31N3OS — CID 170418802

IUPACN-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide
SMILESCNSCCC(=O)N(C)Cc1ccc(NC2Cc3ccccc3C2(C)C)cc1
InChIInChI=1S/C23H31N3OS/c1-23(2)20-8-6-5-7-18(20)15-21(23)25-19-11-9-17(10-12-19)16-26(4)22(27)13-14-28-24-3/h5-12,21,24-25H,13-16H2,1-4H3
InChIKeyAQLYIGIVGUURTK-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.22
Rot. Bonds8

About N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide

N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide (PubChem CID 170418802) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide.

Molecular Properties

Compound NameN-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide
PubChem CID170418802
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC NameN-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide
SMILESCNSCCC(=O)N(C)Cc1ccc(NC2Cc3ccccc3C2(C)C)cc1
InChIInChI=1S/C23H31N3OS/c1-23(2)20-8-6-5-7-18(20)15-21(23)25-19-11-9-17(10-12-19)16-26(4)22(27)13-14-28-24-3/h5-12,21,24-25H,13-16H2,1-4H3
InChIKeyAQLYIGIVGUURTK-UHFFFAOYSA-N
XLogP4.22
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylpropanamide
CID 170418651
N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide;fluoroform
CID 170576059
(1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate
CID 170575967
N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide
CID 170575925
[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid
CID 170331527
4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid
CID 170330638
ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate
CID 170331365
N-[[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide
CID 170419210
azetidin-3-yl N-[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate
CID 170331571
azetidin-3-yl N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylcarbamate
CID 170330962
N-[[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide
CID 170419512
N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330981

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide?
The IUPAC name of N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide (CID 170418802) is N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide.
What is the SMILES notation for N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide?
The canonical SMILES for N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide is CNSCCC(=O)N(C)Cc1ccc(NC2Cc3ccccc3C2(C)C)cc1.
What is the InChIKey of N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide?
The InChIKey is AQLYIGIVGUURTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-23(2)20-8-6-5-7-18(20)15-21(23)25-19-11-9-17(10-12-19)16-26(4)22(27)13-14-28-24-3/h5-12,21,24-25H,13-16H2,1-4H3.
What are the key properties of N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide?
N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide has a molecular weight of 397.59 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide is sourced from PubChem (CID 170418802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).