1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea

C23H29ClN4O3 — CID 167507938

IUPAC1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea
SMILESCN(C)CCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C)C3=O)cc1Cl
InChIInChI=1S/C23H29ClN4O3/c1-27(2)9-11-31-10-8-17-5-6-19(13-21(17)24)26-23(30)25-14-16-4-7-20-18(12-16)15-28(3)22(20)29/h4-7,12-13H,8-11,14-15H2,1-3H3,(H2,25,26,30)
InChIKeyAXWPZXNPCPTZRX-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.37
Rot. Bonds9

About 1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea

1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea (PubChem CID 167507938) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea
PubChem CID167507938
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Name1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea
SMILESCN(C)CCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C)C3=O)cc1Cl
InChIInChI=1S/C23H29ClN4O3/c1-27(2)9-11-31-10-8-17-5-6-19(13-21(17)24)26-23(30)25-14-16-4-7-20-18(12-16)15-28(3)22(20)29/h4-7,12-13H,8-11,14-15H2,1-3H3,(H2,25,26,30)
InChIKeyAXWPZXNPCPTZRX-UHFFFAOYSA-N
XLogP3.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane
CID 167508071
1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea
CID 176736921
(4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate
CID 166154400
1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 171364370
2-amino-N-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxymethyl]acetamide
CID 166154435
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxymethylamino]-2-oxoethyl]-3-phenylpropanamide
CID 166154411
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
tert-butyl N-[2-[2-[2-chloro-4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-difluoroacetyl]amino]phenyl]ethoxy]ethyl]-N-methylcarbamate
CID 176909528
1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea
CID 167507896
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
1-(3-chloro-4-methylphenyl)-3-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea
CID 171851978

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea?
The IUPAC name of 1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea (CID 167507938) is 1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea.
What is the SMILES notation for 1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea?
The canonical SMILES for 1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea is CN(C)CCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C)C3=O)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea?
The InChIKey is AXWPZXNPCPTZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-27(2)9-11-31-10-8-17-5-6-19(13-21(17)24)26-23(30)25-14-16-4-7-20-18(12-16)15-28(3)22(20)29/h4-7,12-13H,8-11,14-15H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea?
1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea has a molecular weight of 444.96 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[2-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea is sourced from PubChem (CID 167507938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).