2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide

C22H29N5O3 — CID 3071123

IUPAC2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide
SMILESCc1ccc(C(=O)c2ccc(CC(=O)NNCC(=O)N3CCN(C)CC3)n2C)cc1
InChIInChI=1S/C22H29N5O3/c1-16-4-6-17(7-5-16)22(30)19-9-8-18(26(19)3)14-20(28)24-23-15-21(29)27-12-10-25(2)11-13-27/h4-9,23H,10-15H2,1-3H3,(H,24,28)
InChIKeyRNUOEJBMWCKBAJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP0.50
Rot. Bonds7

About 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide

2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide (PubChem CID 3071123) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide.

Molecular Properties

Compound Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide
PubChem CID3071123
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide
SMILESCc1ccc(C(=O)c2ccc(CC(=O)NNCC(=O)N3CCN(C)CC3)n2C)cc1
InChIInChI=1S/C22H29N5O3/c1-16-4-6-17(7-5-16)22(30)19-9-8-18(26(19)3)14-20(28)24-23-15-21(29)27-12-10-25(2)11-13-27/h4-9,23H,10-15H2,1-3H3,(H,24,28)
InChIKeyRNUOEJBMWCKBAJ-UHFFFAOYSA-N
XLogP0.50
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate
CID 70449727
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide
CID 57487544
2-[5-(4-bromobenzoyl)-1-methylpyrrol-2-yl]acetic acid
CID 18424149
4-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxobutanamide
CID 110615202
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60903513
ethyl 4-[2-[2-[(4-methylbenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 9114290
1-[4-[2-(methylamino)acetyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 119767898
2-(3-fluoro-5-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 79054916
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide?
The IUPAC name of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide (CID 3071123) is 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide.
What is the SMILES notation for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide?
The canonical SMILES for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide is Cc1ccc(C(=O)c2ccc(CC(=O)NNCC(=O)N3CCN(C)CC3)n2C)cc1.
What is the InChIKey of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide?
The InChIKey is RNUOEJBMWCKBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16-4-6-17(7-5-16)22(30)19-9-8-18(26(19)3)14-20(28)24-23-15-21(29)27-12-10-25(2)11-13-27/h4-9,23H,10-15H2,1-3H3,(H,24,28).
What are the key properties of 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide?
2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide has a molecular weight of 411.51 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-N'-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetohydrazide is sourced from PubChem (CID 3071123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).