3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione

C24H22N4O2 — CID 18334132

IUPAC3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione
SMILESCC(NC(c1ccncc1)c1cccc(Nc2c(N)c(=O)c2=O)c1)c1ccccc1
InChIInChI=1S/C24H22N4O2/c1-15(16-6-3-2-4-7-16)27-21(17-10-12-26-13-11-17)18-8-5-9-19(14-18)28-22-20(25)23(29)24(22)30/h2-15,21,27-28H,25H2,1H3
InChIKeyBMYGPAQMMYBSBN-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.44
Rot. Bonds7

About 3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione

3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione (PubChem CID 18334132) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione
PubChem CID18334132
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione
SMILESCC(NC(c1ccncc1)c1cccc(Nc2c(N)c(=O)c2=O)c1)c1ccccc1
InChIInChI=1S/C24H22N4O2/c1-15(16-6-3-2-4-7-16)27-21(17-10-12-26-13-11-17)18-8-5-9-19(14-18)28-22-20(25)23(29)24(22)30/h2-15,21,27-28H,25H2,1H3
InChIKeyBMYGPAQMMYBSBN-UHFFFAOYSA-N
XLogP3.44
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

1-phenyl-N-[(1R)-1-pyridin-4-ylethyl]ethanamine
CID 81405685
3-methyl-4-[3-[2-phenyl-2-(1-phenylethylamino)ethyl]anilino]cyclobut-3-ene-1,2-dione
CID 129037863
(1S)-N-[phenyl(pyridin-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81388446
1-[3-(1-aminoethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 61340581
3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87658887
methyl 2-hydroxy-2-[3-[phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]acetate
CID 139837903
2-methyl-1-phenyl-N-(1-pyridin-4-ylethyl)propan-1-amine
CID 43685407
2-phenyl-2-[[(1R)-1-pyridin-4-ylethyl]amino]acetic acid
CID 103258955
3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
CID 43524021
[3-[(R)-phenyl-[[(1R)-1-phenylethyl]amino]methyl]phenyl]methanol
CID 131851990
(2R)-2-[[phenyl(pyridin-4-yl)methyl]amino]propan-1-ol
CID 114982552
(1R)-N-[1-(3-fluorophenyl)ethyl]-1-pyridin-4-ylethanamine
CID 81405407

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione (CID 18334132) is 3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione is CC(NC(c1ccncc1)c1cccc(Nc2c(N)c(=O)c2=O)c1)c1ccccc1.
What is the InChIKey of 3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is BMYGPAQMMYBSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-15(16-6-3-2-4-7-16)27-21(17-10-12-26-13-11-17)18-8-5-9-19(14-18)28-22-20(25)23(29)24(22)30/h2-15,21,27-28H,25H2,1H3.
What are the key properties of 3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 398.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-[(1-phenylethylamino)-pyridin-4-ylmethyl]anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 18334132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).