acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione

C25H29N3O3 — CID 142400626

IUPACacetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
SMILESC#C.CN(C)[C@H](CNc1c(NCCc2ccccc2)c(=O)c1=O)Cc1ccc(O)cc1
InChIInChI=1S/C23H27N3O3.C2H2/c1-26(2)18(14-17-8-10-19(27)11-9-17)15-25-21-20(22(28)23(21)29)24-13-12-16-6-4-3-5-7-16;1-2/h3-11,18,24-25,27H,12-15H2,1-2H3;1-2H/t18-;/m0./s1
InChIKeyTVNYGYSXIXGPRX-FERBBOLQSA-N
MW419.53 g/mol
LogP2.48
Rot. Bonds10

About acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione

acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 142400626) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Nameacetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
PubChem CID142400626
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Nameacetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
SMILESC#C.CN(C)[C@H](CNc1c(NCCc2ccccc2)c(=O)c1=O)Cc1ccc(O)cc1
InChIInChI=1S/C23H27N3O3.C2H2/c1-26(2)18(14-17-8-10-19(27)11-9-17)15-25-21-20(22(28)23(21)29)24-13-12-16-6-4-3-5-7-16;1-2/h3-11,18,24-25,27H,12-15H2,1-2H3;1-2H/t18-;/m0./s1
InChIKeyTVNYGYSXIXGPRX-FERBBOLQSA-N
XLogP2.48
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 146513096
3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 135214120
3-[[(2S)-2-(dimethylamino)-3-phenylpropyl]amino]-4-[[(2R)-1-(3H-inden-1-yl)propan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 135214144
(E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-methyl-3-phenylprop-2-enamide
CID 162745291
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3,3,3-trifluoropropyl)urea
CID 167893298
1-[(Z)-3-amino-4-[amino(benzyl)amino]but-3-enyl]-3-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]urea
CID 135213883
cis-(1R,2S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-2-phenylcyclopropane-1-carboxamide
CID 139568768
N-[2-(dimethylamino)-3-phenylpropyl]-3,3-dimethylbutanamide
CID 47007668
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613837
N-[2-(dimethylamino)-3-phenylpropyl]-3-(4-methoxyphenyl)propanamide
CID 51186444
N-[2-(dimethylamino)-3-phenylpropyl]-4-propylbenzenesulfonamide
CID 55353812
4-[2-(4-phenylbutan-2-ylamino)propyl]phenol
CID 79692143

Frequently Asked Questions

What is the IUPAC name of acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione (CID 142400626) is acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione is C#C.CN(C)[C@H](CNc1c(NCCc2ccccc2)c(=O)c1=O)Cc1ccc(O)cc1.
What is the InChIKey of acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is TVNYGYSXIXGPRX-FERBBOLQSA-N. The full InChI is InChI=1S/C23H27N3O3.C2H2/c1-26(2)18(14-17-8-10-19(27)11-9-17)15-25-21-20(22(28)23(21)29)24-13-12-16-6-4-3-5-7-16;1-2/h3-11,18,24-25,27H,12-15H2,1-2H3;1-2H/t18-;/m0./s1.
What are the key properties of acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione?
acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 419.53 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142400626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).