N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide

C20H21BrN2O3 — CID 28642553

IUPACN-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(CCC(N)=O)Cc2ccccc2)cc1Br
InChIInChI=1S/C20H21BrN2O3/c1-2-12-26-18-9-8-16(13-17(18)21)20(25)23(11-10-19(22)24)14-15-6-4-3-5-7-15/h2-9,13H,1,10-12,14H2,(H2,22,24)
InChIKeySPDCEGBFORCWTG-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.53
Rot. Bonds9

About N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide

N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide (PubChem CID 28642553) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide
PubChem CID28642553
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC NameN-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(CCC(N)=O)Cc2ccccc2)cc1Br
InChIInChI=1S/C20H21BrN2O3/c1-2-12-26-18-9-8-16(13-17(18)21)20(25)23(11-10-19(22)24)14-15-6-4-3-5-7-15/h2-9,13H,1,10-12,14H2,(H2,22,24)
InChIKeySPDCEGBFORCWTG-UHFFFAOYSA-N
XLogP3.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
N-(3-aminopropyl)-N-benzyl-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
CID 120648431
N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911773
3-[benzyl(prop-2-enoyl)amino]propanamide
CID 54875316
methyl 3-[(3-amino-3-oxopropyl)-benzylcarbamoyl]benzoate
CID 28642596
N-(3-amino-3-oxopropyl)-N-benzyl-3,5-dichlorobenzamide
CID 28642575
N-benzyl-3-bromo-N-ethyl-4-methoxybenzamide
CID 60660630
N-benzyl-3-bromo-4-chloro-N-(2-chloroethyl)benzamide
CID 107993542
N-benzyl-3-bromo-4-chloro-N-(2-hydroxyethyl)benzamide
CID 103844027
N-benzyl-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 134016517
N-(3-amino-3-oxopropyl)-N-benzyl-3-(trifluoromethyl)benzamide
CID 17397571
N-(3-amino-3-oxopropyl)-N-benzyl-2-chlorobenzamide
CID 28642307

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide (CID 28642553) is N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N(CCC(N)=O)Cc2ccccc2)cc1Br.
What is the InChIKey of N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide?
The InChIKey is SPDCEGBFORCWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-2-12-26-18-9-8-16(13-17(18)21)20(25)23(11-10-19(22)24)14-15-6-4-3-5-7-15/h2-9,13H,1,10-12,14H2,(H2,22,24).
What are the key properties of N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide?
N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide has a molecular weight of 417.30 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-N-benzyl-3-bromo-4-prop-2-enoxybenzamide is sourced from PubChem (CID 28642553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).