N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine

C29H34N2S — CID 89247429

IUPACN'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
SMILESC=C(c1cc2ccccc2s1)N(CCCCN(CC)CC)Cc1ccc2ccccc2c1
InChIInChI=1S/C29H34N2S/c1-4-30(5-2)18-10-11-19-31(22-24-16-17-25-12-6-7-13-26(25)20-24)23(3)29-21-27-14-8-9-15-28(27)32-29/h6-9,12-17,20-21H,3-5,10-11,18-19,22H2,1-2H3
InChIKeyJWOHLWVDIVLZKP-UHFFFAOYSA-N
MW442.67 g/mol
LogP7.65
Rot. Bonds11

About N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine

N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine (PubChem CID 89247429) has the molecular formula C29H34N2S and a molecular weight of 442.67 g/mol. Its IUPAC name is N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
PubChem CID89247429
Molecular FormulaC29H34N2S
Molecular Weight442.67 g/mol
Exact Mass442.24
IUPAC NameN'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
SMILESC=C(c1cc2ccccc2s1)N(CCCCN(CC)CC)Cc1ccc2ccccc2c1
InChIInChI=1S/C29H34N2S/c1-4-30(5-2)18-10-11-19-31(22-24-16-17-25-12-6-7-13-26(25)20-24)23(3)29-21-27-14-8-9-15-28(27)32-29/h6-9,12-17,20-21H,3-5,10-11,18-19,22H2,1-2H3
InChIKeyJWOHLWVDIVLZKP-UHFFFAOYSA-N
XLogP7.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine 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,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
CID 89247148
3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59780980
3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59780742
3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59781076
(E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide
CID 59780976
N,N-diethyl-4-naphthalen-2-yloxybutan-1-amine
CID 5333118
[2-[benzyl(ethyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508104
N'-[1-(2,6-diphenyl-4-pyridinyl)propyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
CID 71070184
2-(2-methylprop-2-enyl)naphthalene
CID 24722193
(3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium
CID 145462542
ethane;2-ethylnaphthalene
CID 90684887
2-[3-[4-(aminomethyl)phenyl]propyl-[2-(1-benzothiophene-2-carbonylamino)ethyl]amino]acetic acid
CID 59988300

Frequently Asked Questions

What is the IUPAC name of N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine (CID 89247429) is N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine is C=C(c1cc2ccccc2s1)N(CCCCN(CC)CC)Cc1ccc2ccccc2c1.
What is the InChIKey of N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
The InChIKey is JWOHLWVDIVLZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2S/c1-4-30(5-2)18-10-11-19-31(22-24-16-17-25-12-6-7-13-26(25)20-24)23(3)29-21-27-14-8-9-15-28(27)32-29/h6-9,12-17,20-21H,3-5,10-11,18-19,22H2,1-2H3.
What are the key properties of N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine has a molecular weight of 442.67 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 89247429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).