tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate

C18H26BrN3O4 — CID 108919137

IUPACtert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCNC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C18H26BrN3O4/c1-18(2,3)26-17(25)22-9-8-15(23)20-10-11-21-16(24)12-13-4-6-14(19)7-5-13/h4-7H,8-12H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyHBFZBCNKBNKAFD-UHFFFAOYSA-N
MW428.33 g/mol
LogP2.14
Rot. Bonds8

About tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate (PubChem CID 108919137) has the molecular formula C18H26BrN3O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
PubChem CID108919137
Molecular FormulaC18H26BrN3O4
Molecular Weight428.33 g/mol
Exact Mass427.11
IUPAC Nametert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCNC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C18H26BrN3O4/c1-18(2,3)26-17(25)22-9-8-15(23)20-10-11-21-16(24)12-13-4-6-14(19)7-5-13/h4-7H,8-12H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyHBFZBCNKBNKAFD-UHFFFAOYSA-N
XLogP2.14
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 52.14
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

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tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 122143651
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
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tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
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tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate
CID 160789359
2-(4-bromophenyl)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
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tert-butyl N-[3-[2-(2,2-dimethylpropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 108537243
tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate
CID 108909019
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate (CID 108919137) is tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCCNC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate?
The InChIKey is HBFZBCNKBNKAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O4/c1-18(2,3)26-17(25)22-9-8-15(23)20-10-11-21-16(24)12-13-4-6-14(19)7-5-13/h4-7H,8-12H2,1-3H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate has a molecular weight of 428.33 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).