2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide

C35H32ClN3O2 — CID 174293277

IUPAC2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide
SMILESCN(C)C1C=c2ccccc2=c2ccc3c(c21)CCCC=3C(=O)c1ccc(NC(=O)CNc2ccccc2Cl)cc1
InChIInChI=1S/C35H32ClN3O2/c1-39(2)32-20-23-8-3-4-9-25(23)28-19-18-26-27(34(28)32)10-7-11-29(26)35(41)22-14-16-24(17-15-22)38-33(40)21-37-31-13-6-5-12-30(31)36/h3-6,8-9,12-20,32,37H,7,10-11,21H2,1-2H3,(H,38,40)
InChIKeyZCQAZUJYNQXZKN-UHFFFAOYSA-N
MW562.11 g/mol
LogP5.44
Rot. Bonds7

About 2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide

2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide (PubChem CID 174293277) has the molecular formula C35H32ClN3O2 and a molecular weight of 562.11 g/mol. Its IUPAC name is 2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide
PubChem CID174293277
Molecular FormulaC35H32ClN3O2
Molecular Weight562.11 g/mol
Exact Mass561.22
IUPAC Name2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide
SMILESCN(C)C1C=c2ccccc2=c2ccc3c(c21)CCCC=3C(=O)c1ccc(NC(=O)CNc2ccccc2Cl)cc1
InChIInChI=1S/C35H32ClN3O2/c1-39(2)32-20-23-8-3-4-9-25(23)28-19-18-26-27(34(28)32)10-7-11-29(26)35(41)22-14-16-24(17-15-22)38-33(40)21-37-31-13-6-5-12-30(31)36/h3-6,8-9,12-20,32,37H,7,10-11,21H2,1-2H3,(H,38,40)
InChIKeyZCQAZUJYNQXZKN-UHFFFAOYSA-N
XLogP5.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
CID 174410310
2-(2-chloroanilino)-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]acetamide
CID 174283271
ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate
CID 174294144
2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
CID 174324486
N-[4-[[2-(2-chloroanilino)acetyl]amino]phenyl]propanamide
CID 54810223
2-(2-chloroanilino)-N-(3,5-dichlorophenyl)acetamide
CID 54810505
3-[[2-(2-chloroanilino)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 54810348
N-[4-[[2-(2-chloroanilino)acetyl]amino]phenyl]butanamide
CID 54810199
N-[3-[[2-(2-chloroanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54810373
2-(2-chloroanilino)-N-(4-propylphenyl)acetamide
CID 30535151
3-[[2-(2-chloroanilino)acetyl]amino]benzamide
CID 54810533
4-[[2-(4-chloro-2-methylanilino)acetyl]amino]-N,N-dimethylbenzamide
CID 26507194

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide?
The IUPAC name of 2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide (CID 174293277) is 2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide?
The canonical SMILES for 2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide is CN(C)C1C=c2ccccc2=c2ccc3c(c21)CCCC=3C(=O)c1ccc(NC(=O)CNc2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide?
The InChIKey is ZCQAZUJYNQXZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O2/c1-39(2)32-20-23-8-3-4-9-25(23)28-19-18-26-27(34(28)32)10-7-11-29(26)35(41)22-14-16-24(17-15-22)38-33(40)21-37-31-13-6-5-12-30(31)36/h3-6,8-9,12-20,32,37H,7,10-11,21H2,1-2H3,(H,38,40).
What are the key properties of 2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide?
2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide has a molecular weight of 562.11 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 174293277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).