1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea

C24H25ClN6O5 — CID 146666236

IUPAC1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H](N)c2cccc(NC3CC(=O)N(C4CCC(=O)NC4=O)C3=O)c2)cc1Cl
InChIInChI=1S/C24H25ClN6O5/c1-12-5-6-15(10-16(12)25)28-24(36)30-21(26)13-3-2-4-14(9-13)27-17-11-20(33)31(23(17)35)18-7-8-19(32)29-22(18)34/h2-6,9-10,17-18,21,27H,7-8,11,26H2,1H3,(H2,28,30,36)(H,29,32,34)/t17?,18?,21-/m1/s1
InChIKeyHXDWXZJNEMUNIF-WIXQSORDSA-N
MW512.95 g/mol
LogP1.77
Rot. Bonds6

About 1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea

1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea (PubChem CID 146666236) has the molecular formula C24H25ClN6O5 and a molecular weight of 512.95 g/mol. Its IUPAC name is 1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea
PubChem CID146666236
Molecular FormulaC24H25ClN6O5
Molecular Weight512.95 g/mol
Exact Mass512.16
IUPAC Name1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H](N)c2cccc(NC3CC(=O)N(C4CCC(=O)NC4=O)C3=O)c2)cc1Cl
InChIInChI=1S/C24H25ClN6O5/c1-12-5-6-15(10-16(12)25)28-24(36)30-21(26)13-3-2-4-14(9-13)27-17-11-20(33)31(23(17)35)18-7-8-19(32)29-22(18)34/h2-6,9-10,17-18,21,27H,7-8,11,26H2,1H3,(H2,28,30,36)(H,29,32,34)/t17?,18?,21-/m1/s1
InChIKeyHXDWXZJNEMUNIF-WIXQSORDSA-N
XLogP1.77
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea with MolForge

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[3-[1-[(3R)-2,6-dioxopiperidin-3-yl]-2,5-dioxopyrrol-3-yl]oxyphenyl]methyl]urea
CID 167099940
1-(3-chloro-4-methylphenyl)-3-[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]urea
CID 134608332
N-(3-chloro-4-methylphenyl)-2-[1-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]cyclopropyl]acetamide
CID 166855592
1-(3-chloro-4-methylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]urea
CID 24963670
3-[3-(3-chloro-4-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 146628561
1-(3-chloro-4-methylphenyl)-3-[1-[3-methyl-5-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]urea
CID 165101911
1-(3-chloro-4-methylphenyl)-3-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]cyclohexyl]methyl]urea
CID 146666503
1-(3-chloro-4-methylphenyl)-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]ethyl]urea
CID 155665320
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-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea
CID 136629073
1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 135291349
1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea
CID 146479979

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea (CID 146666236) is 1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)N[C@@H](N)c2cccc(NC3CC(=O)N(C4CCC(=O)NC4=O)C3=O)c2)cc1Cl.
What is the InChIKey of 1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is HXDWXZJNEMUNIF-WIXQSORDSA-N. The full InChI is InChI=1S/C24H25ClN6O5/c1-12-5-6-15(10-16(12)25)28-24(36)30-21(26)13-3-2-4-14(9-13)27-17-11-20(33)31(23(17)35)18-7-8-19(32)29-22(18)34/h2-6,9-10,17-18,21,27H,7-8,11,26H2,1H3,(H2,28,30,36)(H,29,32,34)/t17?,18?,21-/m1/s1.
What are the key properties of 1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea?
1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 512.95 g/mol, XLogP of 1.77, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-amino-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]methyl]-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 146666236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).