N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide

C19H19BrClN3O4 — CID 25102641

IUPACN-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NNC(=O)CCNC(=O)c1ccccc1Cl
InChIInChI=1S/C19H19BrClN3O4/c1-12(28-14-6-4-5-13(20)11-14)18(26)24-23-17(25)9-10-22-19(27)15-7-2-3-8-16(15)21/h2-8,11-12H,9-10H2,1H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyPPKKJKSCXXDMBR-UHFFFAOYSA-N
MW468.74 g/mol
LogP2.84
Rot. Bonds7

About N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide

N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide (PubChem CID 25102641) has the molecular formula C19H19BrClN3O4 and a molecular weight of 468.74 g/mol. Its IUPAC name is N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide
PubChem CID25102641
Molecular FormulaC19H19BrClN3O4
Molecular Weight468.74 g/mol
Exact Mass467.02
IUPAC NameN-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NNC(=O)CCNC(=O)c1ccccc1Cl
InChIInChI=1S/C19H19BrClN3O4/c1-12(28-14-6-4-5-13(20)11-14)18(26)24-23-17(25)9-10-22-19(27)15-7-2-3-8-16(15)21/h2-8,11-12H,9-10H2,1H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyPPKKJKSCXXDMBR-UHFFFAOYSA-N
XLogP2.84
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.74
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[3-[2-[2-(2-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 4788595
4-bromo-N-[3-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 24818372
N-[3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 4790945
N-[(2S)-5-amino-1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-1,5-dioxopentan-2-yl]-4-chlorobenzamide
CID 16247592
2-chloro-N-[3-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzamide
CID 24820024
4-bromo-N-[3-[2-[2-(4-fluorophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]benzamide
CID 4820876
2-chloro-N-[(2S)-1-[2-[(2R)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 7613399
2-chloro-N-[(2S)-1-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 7613402
2-chloro-N-[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 7613432
2-chloro-N-[2-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-2-oxoethyl]benzamide
CID 7910712
2-chloro-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 7910777
4-chloro-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 7910778

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide?
The IUPAC name of N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide (CID 25102641) is N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide?
The canonical SMILES for N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide is CC(Oc1cccc(Br)c1)C(=O)NNC(=O)CCNC(=O)c1ccccc1Cl.
What is the InChIKey of N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide?
The InChIKey is PPKKJKSCXXDMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O4/c1-12(28-14-6-4-5-13(20)11-14)18(26)24-23-17(25)9-10-22-19(27)15-7-2-3-8-16(15)21/h2-8,11-12H,9-10H2,1H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide?
N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide has a molecular weight of 468.74 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-oxopropyl]-2-chlorobenzamide is sourced from PubChem (CID 25102641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).