N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide

C19H31N3O4S — CID 58687320

IUPACN-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOCC(O)CSCCC(NC(=O)c1ccccc1)C(=O)NCCN(C)C
InChIInChI=1S/C19H31N3O4S/c1-22(2)11-10-20-19(25)17(9-12-27-14-16(23)13-26-3)21-18(24)15-7-5-4-6-8-15/h4-8,16-17,23H,9-14H2,1-3H3,(H,20,25)(H,21,24)
InChIKeyQLTIGKUOCCWDHR-UHFFFAOYSA-N
MW397.54 g/mol
LogP0.59
Rot. Bonds13

About N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide

N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 58687320) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID58687320
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC NameN-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOCC(O)CSCCC(NC(=O)c1ccccc1)C(=O)NCCN(C)C
InChIInChI=1S/C19H31N3O4S/c1-22(2)11-10-20-19(25)17(9-12-27-14-16(23)13-26-3)21-18(24)15-7-5-4-6-8-15/h4-8,16-17,23H,9-14H2,1-3H3,(H,20,25)(H,21,24)
InChIKeyQLTIGKUOCCWDHR-UHFFFAOYSA-N
XLogP0.59
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopentan-2-yl]-4-phenylbenzamide
CID 11574190
2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate
CID 140635644
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid
CID 154613203
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopentan-2-yl]-4-pentoxybenzamide
CID 11559884
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 11614460
N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7304186
N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide
CID 18421801
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
N-[1-[2-[(4-methoxyphenyl)sulfonylamino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43050505

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide (CID 58687320) is N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide is COCC(O)CSCCC(NC(=O)c1ccccc1)C(=O)NCCN(C)C.
What is the InChIKey of N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is QLTIGKUOCCWDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-22(2)11-10-20-19(25)17(9-12-27-14-16(23)13-26-3)21-18(24)15-7-5-4-6-8-15/h4-8,16-17,23H,9-14H2,1-3H3,(H,20,25)(H,21,24).
What are the key properties of N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide?
N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 397.54 g/mol, XLogP of 0.59, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 58687320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).