1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea

C20H30N4O3 — CID 167507896

IUPAC1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea
SMILESC=C(CC(C)COCCNC)NC(=O)NCc1ccc2c(c1)CN(C)C2=O
InChIInChI=1S/C20H30N4O3/c1-14(13-27-8-7-21-3)9-15(2)23-20(26)22-11-16-5-6-18-17(10-16)12-24(4)19(18)25/h5-6,10,14,21H,2,7-9,11-13H2,1,3-4H3,(H2,22,23,26)
InChIKeyGCIOYROTZKSBFY-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.85
Rot. Bonds10

About 1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea

1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea (PubChem CID 167507896) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea
PubChem CID167507896
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea
SMILESC=C(CC(C)COCCNC)NC(=O)NCc1ccc2c(c1)CN(C)C2=O
InChIInChI=1S/C20H30N4O3/c1-14(13-27-8-7-21-3)9-15(2)23-20(26)22-11-16-5-6-18-17(10-16)12-24(4)19(18)25/h5-6,10,14,21H,2,7-9,11-13H2,1,3-4H3,(H2,22,23,26)
InChIKeyGCIOYROTZKSBFY-UHFFFAOYSA-N
XLogP1.85
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.85
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-(methylamino)ethoxy]ethyl]phenyl]-3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)methyl]urea
CID 176736921
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-hydroxyethyl)phenyl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea;ethane
CID 167508071
2-chloro-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]acetamide
CID 166415823
tert-butyl N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138694063
2-methyl-5-propoxy-3H-isoindol-1-one
CID 143666235
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-methyl-5-[1-(methylamino)ethyl]-3H-isoindol-1-one
CID 84721920
5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one
CID 168996417
2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167232625
2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 143637992
1-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea
CID 167858948

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea?
The IUPAC name of 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) is 1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea.
What is the SMILES notation for 1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea?
The canonical SMILES for 1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea is C=C(CC(C)COCCNC)NC(=O)NCc1ccc2c(c1)CN(C)C2=O.
What is the InChIKey of 1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea?
The InChIKey is GCIOYROTZKSBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-14(13-27-8-7-21-3)9-15(2)23-20(26)22-11-16-5-6-18-17(10-16)12-24(4)19(18)25/h5-6,10,14,21H,2,7-9,11-13H2,1,3-4H3,(H2,22,23,26).
What are the key properties of 1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea?
1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea has a molecular weight of 374.49 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-[2-(methylamino)ethoxy]pent-1-en-2-yl]-3-[(2-methyl-1-oxo-3H-isoindol-5-yl)methyl]urea is sourced from PubChem (CID 167507896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).