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

C24H31ClN4O3 — CID 176736921

IUPAC1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea
SMILESCNCCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C(C)C)C3=O)cc1Cl
InChIInChI=1S/C24H31ClN4O3/c1-16(2)29-15-19-12-17(4-7-21(19)23(29)30)14-27-24(31)28-20-6-5-18(22(25)13-20)8-10-32-11-9-26-3/h4-7,12-13,16,26H,8-11,14-15H2,1-3H3,(H2,27,28,31)
InChIKeyIMFAZSINYKUIHO-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.80
Rot. Bonds10

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

1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea (PubChem CID 176736921) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea
PubChem CID176736921
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea
SMILESCNCCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C(C)C)C3=O)cc1Cl
InChIInChI=1S/C24H31ClN4O3/c1-16(2)29-15-19-12-17(4-7-21(19)23(29)30)14-27-24(31)28-20-6-5-18(22(25)13-20)8-10-32-11-9-26-3/h4-7,12-13,16,26H,8-11,14-15H2,1-3H3,(H2,27,28,31)
InChIKeyIMFAZSINYKUIHO-UHFFFAOYSA-N
XLogP3.80
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.80
H-Bond Donors ≤ 53
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-[2-(dimethylamino)ethoxy]ethyl]phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea
CID 167507938
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
1-[3-chloro-4-(2-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane
CID 167508071
(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
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-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea
CID 167507896
(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-(2-sulfanylethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166154393
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-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]urea
CID 171851978
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171765933
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea?
The IUPAC name of 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) is 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea.
What is the SMILES notation for 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea?
The canonical SMILES for 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea is CNCCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C(C)C)C3=O)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea?
The InChIKey is IMFAZSINYKUIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-16(2)29-15-19-12-17(4-7-21(19)23(29)30)14-27-24(31)28-20-6-5-18(22(25)13-20)8-10-32-11-9-26-3/h4-7,12-13,16,26H,8-11,14-15H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea?
1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea has a molecular weight of 458.99 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[2-[2-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea is sourced from PubChem (CID 176736921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).