cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide

C23H27N3O4 — CID 164556681

IUPACcyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide
SMILESNC(=O)c1ccc(OCC(=O)N2CCN(C=O)CC2)cc1.c1ccc(C2CC2)cc1
InChIInChI=1S/C14H17N3O4.C9H10/c15-14(20)11-1-3-12(4-2-11)21-9-13(19)17-7-5-16(10-18)6-8-17;1-2-4-8(5-3-1)9-6-7-9/h1-4,10H,5-9H2,(H2,15,20);1-5,9H,6-7H2
InChIKeyQKAOXVIXHMSBBA-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.03
Rot. Bonds6

About cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide

cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide (PubChem CID 164556681) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide.

Molecular Properties

Compound Namecyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide
PubChem CID164556681
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namecyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide
SMILESNC(=O)c1ccc(OCC(=O)N2CCN(C=O)CC2)cc1.c1ccc(C2CC2)cc1
InChIInChI=1S/C14H17N3O4.C9H10/c15-14(20)11-1-3-12(4-2-11)21-9-13(19)17-7-5-16(10-18)6-8-17;1-2-4-8(5-3-1)9-6-7-9/h1-4,10H,5-9H2,(H2,15,20);1-5,9H,6-7H2
InChIKeyQKAOXVIXHMSBBA-UHFFFAOYSA-N
XLogP2.03
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopropylbenzene;4-[2-(4-hydroxyphenoxy)acetyl]piperazine-1-carbaldehyde
CID 164556779
4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 18166061
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 7931291
4-[2-oxo-2-[(2R)-2-phenylmorpholin-4-yl]ethoxy]benzamide
CID 94796760
4-[2-[3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzamide
CID 167987352
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene
CID 164556781
4-[2-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-oxoethoxy]benzamide
CID 95138688
4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzamide
CID 8608210
4-[2-[4-(2-hydroxybutyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 56803124
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551

Frequently Asked Questions

What is the IUPAC name of cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide?
The IUPAC name of cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide (CID 164556681) is cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide.
What is the SMILES notation for cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide?
The canonical SMILES for cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide is NC(=O)c1ccc(OCC(=O)N2CCN(C=O)CC2)cc1.c1ccc(C2CC2)cc1.
What is the InChIKey of cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide?
The InChIKey is QKAOXVIXHMSBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4.C9H10/c15-14(20)11-1-3-12(4-2-11)21-9-13(19)17-7-5-16(10-18)6-8-17;1-2-4-8(5-3-1)9-6-7-9/h1-4,10H,5-9H2,(H2,15,20);1-5,9H,6-7H2.
What are the key properties of cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide?
cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide has a molecular weight of 409.49 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide is sourced from PubChem (CID 164556681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).