N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide

C28H35ClN4O3 — CID 101202553

IUPACN-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(C2=C(Cl)C(c3ccc(N(CC)CC)cc3NC(C)=O)C2=O)c(NC(C)=O)c1
InChIInChI=1S/C28H35ClN4O3/c1-7-32(8-2)19-11-13-21(23(15-19)30-17(5)34)25-27(29)26(28(25)36)22-14-12-20(33(9-3)10-4)16-24(22)31-18(6)35/h11-16,25H,7-10H2,1-6H3,(H,30,34)(H,31,35)
InChIKeyDKGBHKBDTXXBFY-UHFFFAOYSA-N
MW511.07 g/mol
LogP5.61
Rot. Bonds10

About N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide

N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide (PubChem CID 101202553) has the molecular formula C28H35ClN4O3 and a molecular weight of 511.07 g/mol. Its IUPAC name is N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide
PubChem CID101202553
Molecular FormulaC28H35ClN4O3
Molecular Weight511.07 g/mol
Exact Mass510.24
IUPAC NameN-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(C2=C(Cl)C(c3ccc(N(CC)CC)cc3NC(C)=O)C2=O)c(NC(C)=O)c1
InChIInChI=1S/C28H35ClN4O3/c1-7-32(8-2)19-11-13-21(23(15-19)30-17(5)34)25-27(29)26(28(25)36)22-14-12-20(33(9-3)10-4)16-24(22)31-18(6)35/h11-16,25H,7-10H2,1-6H3,(H,30,34)(H,31,35)
InChIKeyDKGBHKBDTXXBFY-UHFFFAOYSA-N
XLogP5.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.07
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 154595519
N-[2-[[2-acetamido-4-(diethylamino)phenyl]-[4-(diethylamino)-2-methylphenyl]methyl]-5-(diethylamino)phenyl]acetamide
CID 20537677
methyl 2-(3-acetamido-4-amino-N-ethylanilino)acetate
CID 129215644
N-[2-[(3Z)-3-[3-(2-cyclopentylethyl)-1-(dicyclohexylmethyl)-5-oxopyrazol-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]acetamide
CID 155648589
bis[2-chloro-4-(diethylamino)phenyl]methanone
CID 139673948
N-[2-chloro-5-(dimethylamino)phenyl]acetamide
CID 130011997
N-[2-amino-5-[2-cyanoethyl(ethyl)amino]phenyl]acetamide
CID 155150500
N-[2-(benzenesulfonamido)-5-(diethylamino)phenyl]acetamide
CID 71429536
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide
CID 108884218
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108955230
2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide
CID 154595565
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide chloride
CID 108884217

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide?
The IUPAC name of N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide (CID 101202553) is N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(C2=C(Cl)C(c3ccc(N(CC)CC)cc3NC(C)=O)C2=O)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide?
The InChIKey is DKGBHKBDTXXBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O3/c1-7-32(8-2)19-11-13-21(23(15-19)30-17(5)34)25-27(29)26(28(25)36)22-14-12-20(33(9-3)10-4)16-24(22)31-18(6)35/h11-16,25H,7-10H2,1-6H3,(H,30,34)(H,31,35).
What are the key properties of N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide?
N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide has a molecular weight of 511.07 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-acetamido-4-(diethylamino)phenyl]-2-chloro-4-oxocyclobut-2-en-1-yl]-5-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 101202553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).