N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride

C22H30ClN3O2S — CID 120648225

IUPACN-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
SMILESCc1ccc(NC(=O)CSC(C)C(=O)N(CCCN)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C22H29N3O2S.ClH/c1-17-9-11-20(12-10-17)24-21(26)16-28-18(2)22(27)25(14-6-13-23)15-19-7-4-3-5-8-19;/h3-5,7-12,18H,6,13-16,23H2,1-2H3,(H,24,26);1H
InChIKeyGZKWVZVBYSPMKC-UHFFFAOYSA-N
MW436.02 g/mol
LogP3.85
Rot. Bonds10

About N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride

N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride (PubChem CID 120648225) has the molecular formula C22H30ClN3O2S and a molecular weight of 436.02 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
PubChem CID120648225
Molecular FormulaC22H30ClN3O2S
Molecular Weight436.02 g/mol
Exact Mass435.17
IUPAC NameN-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
SMILESCc1ccc(NC(=O)CSC(C)C(=O)N(CCCN)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C22H29N3O2S.ClH/c1-17-9-11-20(12-10-17)24-21(26)16-28-18(2)22(27)25(14-6-13-23)15-19-7-4-3-5-8-19;/h3-5,7-12,18H,6,13-16,23H2,1-2H3,(H,24,26);1H
InChIKeyGZKWVZVBYSPMKC-UHFFFAOYSA-N
XLogP3.85
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.02
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 107365679
N-(3-aminopropyl)-N-benzyl-4-methylbenzamide
CID 107365954
N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide
CID 55501499
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-(3-aminopropyl)-N-benzyl-2-(carbamoylamino)propanamide
CID 120649030
N-(3-aminopropyl)-N-benzyl-2-methylsulfonylpropanamide;hydrochloride
CID 120648412
3-pyridin-4-ylpropyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 78772213
N-[(4-cyanophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propylpropanamide
CID 55592510
N-(3-aminopropyl)-N-benzyl-2-methylsulfanylacetamide
CID 107366128
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
2-(dibenzylamino)-N-(4-methylphenyl)acetamide
CID 18870817
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride (CID 120648225) is N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride is Cc1ccc(NC(=O)CSC(C)C(=O)N(CCCN)Cc2ccccc2)cc1.Cl.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride?
The InChIKey is GZKWVZVBYSPMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S.ClH/c1-17-9-11-20(12-10-17)24-21(26)16-28-18(2)22(27)25(14-6-13-23)15-19-7-4-3-5-8-19;/h3-5,7-12,18H,6,13-16,23H2,1-2H3,(H,24,26);1H.
What are the key properties of N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride?
N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride has a molecular weight of 436.02 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 120648225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).