1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea

C26H27Cl2N5O2 — CID 69193547

IUPAC1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc3c(c2)CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)C3)cc1
InChIInChI=1S/C26H27Cl2N5O2/c1-32(2)22-9-7-20(8-10-22)30-26(35)31-21-6-4-17-14-33(15-18(17)11-21)25(34)24(29)12-16-3-5-19(27)13-23(16)28/h3-11,13,24H,12,14-15,29H2,1-2H3,(H2,30,31,35)
InChIKeyXENAOIBZTXMGBG-UHFFFAOYSA-N
MW512.44 g/mol
LogP5.12
Rot. Bonds6

About 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea

1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 69193547) has the molecular formula C26H27Cl2N5O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID69193547
Molecular FormulaC26H27Cl2N5O2
Molecular Weight512.44 g/mol
Exact Mass511.15
IUPAC Name1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc3c(c2)CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)C3)cc1
InChIInChI=1S/C26H27Cl2N5O2/c1-32(2)22-9-7-20(8-10-22)30-26(35)31-21-6-4-17-14-33(15-18(17)11-21)25(34)24(29)12-16-3-5-19(27)13-23(16)28/h3-11,13,24H,12,14-15,29H2,1-2H3,(H2,30,31,35)
InChIKeyXENAOIBZTXMGBG-UHFFFAOYSA-N
XLogP5.12
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide
CID 69193170
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
CID 69237879
3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea
CID 69186154
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide
CID 164907179
(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69237846
3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide
CID 69193873
N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 69193561
CID 87746669
CID 87746669
2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate
CID 164907224
N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide
CID 69193312
(2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide
CID 69193471
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 172852940

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea (CID 69193547) is 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)Nc2ccc3c(c2)CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)C3)cc1.
What is the InChIKey of 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is XENAOIBZTXMGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2/c1-32(2)22-9-7-20(8-10-22)30-26(35)31-21-6-4-17-14-33(15-18(17)11-21)25(34)24(29)12-16-3-5-19(27)13-23(16)28/h3-11,13,24H,12,14-15,29H2,1-2H3,(H2,30,31,35).
What are the key properties of 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea?
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 512.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 69193547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).