2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine

C33H37N5S — CID 143532824

IUPAC2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine
SMILESC=C(CCc1cccnc1)NC(Cc1ccc(C(=C)Nc2cc(-c3cccs3)ccc2N)cc1)C(=C)NCC
InChIInChI=1S/C33H37N5S/c1-5-36-25(4)31(37-23(2)10-11-27-8-6-18-35-22-27)20-26-12-14-28(15-13-26)24(3)38-32-21-29(16-17-30(32)34)33-9-7-19-39-33/h6-9,12-19,21-22,31,36-38H,2-5,10-11,20,34H2,1H3
InChIKeyCJRVTKCRZVGQDD-UHFFFAOYSA-N
MW535.76 g/mol
LogP7.25
Rot. Bonds14

About 2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine

2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine (PubChem CID 143532824) has the molecular formula C33H37N5S and a molecular weight of 535.76 g/mol. Its IUPAC name is 2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine
PubChem CID143532824
Molecular FormulaC33H37N5S
Molecular Weight535.76 g/mol
Exact Mass535.28
IUPAC Name2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine
SMILESC=C(CCc1cccnc1)NC(Cc1ccc(C(=C)Nc2cc(-c3cccs3)ccc2N)cc1)C(=C)NCC
InChIInChI=1S/C33H37N5S/c1-5-36-25(4)31(37-23(2)10-11-27-8-6-18-35-22-27)20-26-12-14-28(15-13-26)24(3)38-32-21-29(16-17-30(32)34)33-9-7-19-39-33/h6-9,12-19,21-22,31,36-38H,2-5,10-11,20,34H2,1H3
InChIKeyCJRVTKCRZVGQDD-UHFFFAOYSA-N
XLogP7.25
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]-4-[(pyridin-4-ylamino)methyl]benzamide
CID 25158536
N-[2-amino-5-(2-thienyl)phenyl]-4-{[(pyridin-3-ylacetyl)amino]methyl}benzamide
CID 59627356
7-(Propan-2-YL)-4-(pyridin-4-YL)-2-(thiophen-2-YL)-1H-1,3,5-benzotriazepine
CID 16013860
3-methyl-1-pyridin-2-yl-N-(thiophen-3-ylmethyl)butan-1-amine
CID 75382752
4-(6-Thiophen-3-ylpyrazin-2-yl)aniline
CID 122183104
7-Phenyl-4-(thiophen-3-ylmethyl)-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine
CID 134805312
N,N-dihexyl-4-(5-(pyridin-4-yl)thiophene-2-yl)benzenamine
CID 66663192
N-[(4-pyridin-3-ylphenyl)methyl]-1-(thiophen-2-ylmethyl)piperidin-4-amine
CID 131943117
5-[5-[C-(3,8-dimethyl-5-thiophen-3-yl-1,4-dihydroquinolin-2-yl)-N-ethylcarbonimidoyl]-4-fluoro-6-methyl-3-pyridinyl]-N-propan-2-ylpyridin-3-amine
CID 145037969
4-(1-aminoethyl)-N,N-dimethylaniline;1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine;1-(1-methylpyrrol-2-yl)ethanamine;1-thiophen-3-ylethanamine
CID 157773882

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine?
The IUPAC name of 2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine (CID 143532824) is 2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine is C=C(CCc1cccnc1)NC(Cc1ccc(C(=C)Nc2cc(-c3cccs3)ccc2N)cc1)C(=C)NCC.
What is the InChIKey of 2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine?
The InChIKey is CJRVTKCRZVGQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5S/c1-5-36-25(4)31(37-23(2)10-11-27-8-6-18-35-22-27)20-26-12-14-28(15-13-26)24(3)38-32-21-29(16-17-30(32)34)33-9-7-19-39-33/h6-9,12-19,21-22,31,36-38H,2-5,10-11,20,34H2,1H3.
What are the key properties of 2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine?
2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine has a molecular weight of 535.76 g/mol, XLogP of 7.25, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[4-[3-(ethylamino)-2-(4-pyridin-3-ylbut-1-en-2-ylamino)but-3-enyl]phenyl]ethenyl]-4-thiophen-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 143532824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).