N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride

C14H22ClN3O2S — CID 119773448

IUPACN-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)Nc1ccccc1SCCC(N)=O.Cl
InChIInChI=1S/C14H21N3O2S.ClH/c1-16-9-4-7-14(19)17-11-5-2-3-6-12(11)20-10-8-13(15)18;/h2-3,5-6,16H,4,7-10H2,1H3,(H2,15,18)(H,17,19);1H
InChIKeyLWNBKDCNOHVAIG-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.01
Rot. Bonds9

About N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride

N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 119773448) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
PubChem CID119773448
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC NameN-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)Nc1ccccc1SCCC(N)=O.Cl
InChIInChI=1S/C14H21N3O2S.ClH/c1-16-9-4-7-14(19)17-11-5-2-3-6-12(11)20-10-8-13(15)18;/h2-3,5-6,16H,4,7-10H2,1H3,(H2,15,18)(H,17,19);1H
InChIKeyLWNBKDCNOHVAIG-UHFFFAOYSA-N
XLogP2.01
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(methylamino)butanamide
CID 54925110
4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride
CID 119317704
N-[2-(difluoromethylsulfanyl)phenyl]-4-(methylamino)butanamide
CID 60842031
2-[4-(methylamino)butanoylamino]benzamide;hydrochloride
CID 119673012
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-thiophen-2-ylbutanamide
CID 56826258
4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid
CID 122079330
N-[2-(3-amino-3-oxopropoxy)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119733604
N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide
CID 99849859
4-(methylamino)-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670453
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]hexanamide
CID 46421409
3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
CID 120500378
N-(2-cyclopentylsulfanylphenyl)-4-(methylamino)butanamide
CID 60841702

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride (CID 119773448) is N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride is CNCCCC(=O)Nc1ccccc1SCCC(N)=O.Cl.
What is the InChIKey of N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is LWNBKDCNOHVAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S.ClH/c1-16-9-4-7-14(19)17-11-5-2-3-6-12(11)20-10-8-13(15)18;/h2-3,5-6,16H,4,7-10H2,1H3,(H2,15,18)(H,17,19);1H.
What are the key properties of N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride?
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 331.87 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119773448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).