N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine

C22H28N2OS — CID 146353288

IUPACN-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine
SMILESc1cccc(CSCCN(CCN2CCOCC2)Cc2ccccc2)c#1
InChIInChI=1S/C22H28N2OS/c1-3-7-21(8-4-1)19-24(12-11-23-13-16-25-17-14-23)15-18-26-20-22-9-5-2-6-10-22/h1-5,7-9H,11-20H2
InChIKeyOOKNGRLZHLPXQE-UHFFFAOYSA-N
MW368.55 g/mol
LogP3.35
Rot. Bonds10

About N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine

N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine (PubChem CID 146353288) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine.

Molecular Properties

Compound NameN-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine
PubChem CID146353288
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC NameN-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine
SMILESc1cccc(CSCCN(CCN2CCOCC2)Cc2ccccc2)c#1
InChIInChI=1S/C22H28N2OS/c1-3-7-21(8-4-1)19-24(12-11-23-13-16-25-17-14-23)15-18-26-20-22-9-5-2-6-10-22/h1-5,7-9H,11-20H2
InChIKeyOOKNGRLZHLPXQE-UHFFFAOYSA-N
XLogP3.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine 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'-benzyl-N'-(2-morpholin-4-ylethyl)propane-1,3-diamine
CID 107367226
N-(2-benzylsulfanylethyl)-N-methyl-2-morpholin-4-ylethanamine
CID 118585226
N'-benzyl-N'-(3-benzylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine;N-benzyl-N-(3-benzylsulfanylpropyl)-3-morpholin-4-ylpropan-1-amine;N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine;N-(3-benzylsulfanylpropyl)-N-methyl-3-morpholin-4-ylpropan-1-amine;N-(3-benzylsulfanylpropyl)-N-methyl-3-pyrrolidin-1-ylpropan-1-amine;N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 158289932
N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 118585042
3-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82330460
methane;4-(2-phenylethyl)morpholine
CID 143698819
2-[benzyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethanol
CID 82853015
(2R)-1-[(3-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenylpropan-2-ol
CID 93162213
(2S)-1-[benzyl(2-morpholin-4-ylethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93161388
1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea
CID 8656769
2-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]ethanol
CID 111753096
6-amino-1-benzyl-5-[benzyl(2-morpholin-4-ylethyl)amino]pyrimidine-2,4-dione
CID 60575810

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine?
The IUPAC name of N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine (CID 146353288) is N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine.
What is the SMILES notation for N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine?
The canonical SMILES for N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine is c1cccc(CSCCN(CCN2CCOCC2)Cc2ccccc2)c#1.
What is the InChIKey of N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine?
The InChIKey is OOKNGRLZHLPXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-3-7-21(8-4-1)19-24(12-11-23-13-16-25-17-14-23)15-18-26-20-22-9-5-2-6-10-22/h1-5,7-9H,11-20H2.
What are the key properties of N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine?
N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine has a molecular weight of 368.55 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(cyclohexa-1,3-dien-5-yn-1-ylmethylsulfanyl)ethyl]-2-morpholin-4-ylethanamine is sourced from PubChem (CID 146353288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).