2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide

C25H28ClN5O4 — CID 150254031

IUPAC2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
SMILESCN(C)Cc1cc(NCC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ccc1Cl
InChIInChI=1S/C25H28ClN5O4/c1-30(2)13-17-10-18(4-6-20(17)26)27-12-23(33)28-11-15-3-5-19-16(9-15)14-31(25(19)35)21-7-8-22(32)29-24(21)34/h3-6,9-10,21,27H,7-8,11-14H2,1-2H3,(H,28,33)(H,29,32,34)
InChIKeyGAEFOVLFYQHYGZ-UHFFFAOYSA-N
MW497.98 g/mol
LogP1.89
Rot. Bonds8

About 2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide

2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide (PubChem CID 150254031) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
PubChem CID150254031
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Name2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
SMILESCN(C)Cc1cc(NCC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ccc1Cl
InChIInChI=1S/C25H28ClN5O4/c1-30(2)13-17-10-18(4-6-20(17)26)27-12-23(33)28-11-15-3-5-19-16(9-15)14-31(25(19)35)21-7-8-22(32)29-24(21)34/h3-6,9-10,21,27H,7-8,11-14H2,1-2H3,(H,28,33)(H,29,32,34)
InChIKeyGAEFOVLFYQHYGZ-UHFFFAOYSA-N
XLogP1.89
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-[1-(trifluoromethyl)cyclopropyl]anilino]acetamide
CID 147260532
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-[3-chloro-4-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
1-[4-chloro-3-(propan-2-ylamino)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 163235302
6-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1H-indazole-3-carboxamide
CID 168880037
1-(5-chloro-2-ethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 70944165
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methyl-2-phenylpropanamide
CID 162670524
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-N-methylacetamide
CID 166074434

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
The IUPAC name of 2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide (CID 150254031) is 2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
The canonical SMILES for 2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide is CN(C)Cc1cc(NCC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
The InChIKey is GAEFOVLFYQHYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-30(2)13-17-10-18(4-6-20(17)26)27-12-23(33)28-11-15-3-5-19-16(9-15)14-31(25(19)35)21-7-8-22(32)29-24(21)34/h3-6,9-10,21,27H,7-8,11-14H2,1-2H3,(H,28,33)(H,29,32,34).
What are the key properties of 2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?
2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide has a molecular weight of 497.98 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(dimethylamino)methyl]anilino]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide is sourced from PubChem (CID 150254031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).