3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide

C22H22N4O3 — CID 60518891

IUPAC3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
SMILESN#Cc1ccc(CCC(=O)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)cc1
InChIInChI=1S/C22H22N4O3/c23-13-17-3-1-16(2-4-17)7-10-20(27)25-14-18-5-8-19(9-6-18)22(29)26-12-11-24-21(28)15-26/h1-6,8-9H,7,10-12,14-15H2,(H,24,28)(H,25,27)
InChIKeyKLTCSLBWJZKKNM-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.38
Rot. Bonds6

About 3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide

3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide (PubChem CID 60518891) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
PubChem CID60518891
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
SMILESN#Cc1ccc(CCC(=O)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)cc1
InChIInChI=1S/C22H22N4O3/c23-13-17-3-1-16(2-4-17)7-10-20(27)25-14-18-5-8-19(9-6-18)22(29)26-12-11-24-21(28)15-26/h1-6,8-9H,7,10-12,14-15H2,(H,24,28)(H,25,27)
InChIKeyKLTCSLBWJZKKNM-UHFFFAOYSA-N
XLogP1.38
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-oxopiperazine-1-carbonyl)benzonitrile
CID 24699494
N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119713198
(2R)-2-amino-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 119283789
N-[(4-cyanophenyl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 110483851
ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164689
1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
(2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide
CID 119283797
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-piperidin-3-ylbutanamide
CID 119713180
4-[4-[(dimethylamino)methyl]benzoyl]piperazin-2-one
CID 62734574
6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile
CID 133318327
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide (CID 60518891) is 3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide is N#Cc1ccc(CCC(=O)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide?
The InChIKey is KLTCSLBWJZKKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c23-13-17-3-1-16(2-4-17)7-10-20(27)25-14-18-5-8-19(9-6-18)22(29)26-12-11-24-21(28)15-26/h1-6,8-9H,7,10-12,14-15H2,(H,24,28)(H,25,27).
What are the key properties of 3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide?
3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide has a molecular weight of 390.44 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide is sourced from PubChem (CID 60518891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).