5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide

C22H25Cl2N5O3 — CID 122603688

IUPAC5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(N)c(C(=O)NCC(=O)NCc3ccc(Cl)c(Cl)c3)c2)CC1
InChIInChI=1S/C22H25Cl2N5O3/c1-14(30)28-6-8-29(9-7-28)16-3-5-20(25)17(11-16)22(32)27-13-21(31)26-12-15-2-4-18(23)19(24)10-15/h2-5,10-11H,6-9,12-13,25H2,1H3,(H,26,31)(H,27,32)
InChIKeyXTYIFCRALUMGCF-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.29
Rot. Bonds6

About 5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide

5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide (PubChem CID 122603688) has the molecular formula C22H25Cl2N5O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide
PubChem CID122603688
Molecular FormulaC22H25Cl2N5O3
Molecular Weight478.38 g/mol
Exact Mass477.13
IUPAC Name5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(N)c(C(=O)NCC(=O)NCc3ccc(Cl)c(Cl)c3)c2)CC1
InChIInChI=1S/C22H25Cl2N5O3/c1-14(30)28-6-8-29(9-7-28)16-3-5-20(25)17(11-16)22(32)27-13-21(31)26-12-15-2-4-18(23)19(24)10-15/h2-5,10-11H,6-9,12-13,25H2,1H3,(H,26,31)(H,27,32)
InChIKeyXTYIFCRALUMGCF-UHFFFAOYSA-N
XLogP2.29
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
CID 3866070
tert-butyl 4-[4-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 67417372
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate
CID 122603565
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 54014888
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide
CID 122603807
2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3460813
3-[(3,4-dichlorophenyl)methylcarbamoyl]-2-methoxybenzoic acid
CID 70676769
N-[(3,4-dichlorophenyl)methyl]pentanamide
CID 3343442
4-(4-chlorophenyl)-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]piperazine-1-carboxamide
CID 56762086

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide (CID 122603688) is 5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide is CC(=O)N1CCN(c2ccc(N)c(C(=O)NCC(=O)NCc3ccc(Cl)c(Cl)c3)c2)CC1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide?
The InChIKey is XTYIFCRALUMGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O3/c1-14(30)28-6-8-29(9-7-28)16-3-5-20(25)17(11-16)22(32)27-13-21(31)26-12-15-2-4-18(23)19(24)10-15/h2-5,10-11H,6-9,12-13,25H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide?
5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide has a molecular weight of 478.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)-2-amino-N-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 122603688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).