N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide

C14H18BrN3O3 — CID 143304054

IUPACN-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide
SMILESCC(NC(=O)c1ccc(CCBr)cc1)C(=O)NCC(N)=O
InChIInChI=1S/C14H18BrN3O3/c1-9(13(20)17-8-12(16)19)18-14(21)11-4-2-10(3-5-11)6-7-15/h2-5,9H,6-8H2,1H3,(H2,16,19)(H,17,20)(H,18,21)
InChIKeyNHZLAQSWSPRDLH-UHFFFAOYSA-N
MW356.22 g/mol
LogP0.34
Rot. Bonds7

About N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide

N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide (PubChem CID 143304054) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide
PubChem CID143304054
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC NameN-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide
SMILESCC(NC(=O)c1ccc(CCBr)cc1)C(=O)NCC(N)=O
InChIInChI=1S/C14H18BrN3O3/c1-9(13(20)17-8-12(16)19)18-14(21)11-4-2-10(3-5-11)6-7-15/h2-5,9H,6-8H2,1H3,(H2,16,19)(H,17,20)(H,18,21)
InChIKeyNHZLAQSWSPRDLH-UHFFFAOYSA-N
XLogP0.34
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide?
The IUPAC name of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide (CID 143304054) is N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide.
What is the SMILES notation for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide?
The canonical SMILES for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide is CC(NC(=O)c1ccc(CCBr)cc1)C(=O)NCC(N)=O.
What is the InChIKey of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide?
The InChIKey is NHZLAQSWSPRDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-9(13(20)17-8-12(16)19)18-14(21)11-4-2-10(3-5-11)6-7-15/h2-5,9H,6-8H2,1H3,(H2,16,19)(H,17,20)(H,18,21).
What are the key properties of N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide?
N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide has a molecular weight of 356.22 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide is sourced from PubChem (CID 143304054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).