1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea

C16H20BrN3O3 — CID 156858771

IUPAC1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea
SMILESCNC(=O)N(c1ccc(CCCBr)cc1)C1CCC(=O)NC1=O
InChIInChI=1S/C16H20BrN3O3/c1-18-16(23)20(13-8-9-14(21)19-15(13)22)12-6-4-11(5-7-12)3-2-10-17/h4-7,13H,2-3,8-10H2,1H3,(H,18,23)(H,19,21,22)
InChIKeyNWNCMGDEPNYGKO-UHFFFAOYSA-N
MW382.26 g/mol
LogP1.97
Rot. Bonds5

About 1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea

1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea (PubChem CID 156858771) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea.

Molecular Properties

Compound Name1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea
PubChem CID156858771
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea
SMILESCNC(=O)N(c1ccc(CCCBr)cc1)C1CCC(=O)NC1=O
InChIInChI=1S/C16H20BrN3O3/c1-18-16(23)20(13-8-9-14(21)19-15(13)22)12-6-4-11(5-7-12)3-2-10-17/h4-7,13H,2-3,8-10H2,1H3,(H,18,23)(H,19,21,22)
InChIKeyNWNCMGDEPNYGKO-UHFFFAOYSA-N
XLogP1.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea?
The IUPAC name of 1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea (CID 156858771) is 1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea.
What is the SMILES notation for 1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea?
The canonical SMILES for 1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea is CNC(=O)N(c1ccc(CCCBr)cc1)C1CCC(=O)NC1=O.
What is the InChIKey of 1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea?
The InChIKey is NWNCMGDEPNYGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-18-16(23)20(13-8-9-14(21)19-15(13)22)12-6-4-11(5-7-12)3-2-10-17/h4-7,13H,2-3,8-10H2,1H3,(H,18,23)(H,19,21,22).
What are the key properties of 1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea?
1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea has a molecular weight of 382.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromopropyl)phenyl]-1-(2,6-dioxopiperidin-3-yl)-3-methylurea is sourced from PubChem (CID 156858771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).