1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide

C21H22N4O3 — CID 55555139

IUPAC1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide
SMILESCOc1ccc(NCC(=O)NNC(=O)c2cccn2Cc2ccccc2)cc1
InChIInChI=1S/C21H22N4O3/c1-28-18-11-9-17(10-12-18)22-14-20(26)23-24-21(27)19-8-5-13-25(19)15-16-6-3-2-4-7-16/h2-13,22H,14-15H2,1H3,(H,23,26)(H,24,27)
InChIKeyMROSRERZZGWZLX-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.42
Rot. Bonds7

About 1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide

1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide (PubChem CID 55555139) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide
PubChem CID55555139
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide
SMILESCOc1ccc(NCC(=O)NNC(=O)c2cccn2Cc2ccccc2)cc1
InChIInChI=1S/C21H22N4O3/c1-28-18-11-9-17(10-12-18)22-14-20(26)23-24-21(27)19-8-5-13-25(19)15-16-6-3-2-4-7-16/h2-13,22H,14-15H2,1H3,(H,23,26)(H,24,27)
InChIKeyMROSRERZZGWZLX-UHFFFAOYSA-N
XLogP2.42
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-methoxypyrrole-2-carboxamide
CID 52568041
N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline
CID 171341581
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8617393
1-benzyl-N'-[2-(4-fluorophenoxy)propanoyl]pyrrole-2-carbohydrazide
CID 55560640
2-(4-methoxyanilino)-N-phenylacetamide
CID 7636829
N'-[2-(4-methoxyanilino)acetyl]-4-phenoxybutanehydrazide
CID 55350766
3-(furan-2-yl)-N'-[2-(4-methoxyanilino)acetyl]-1-phenylpyrazole-5-carbohydrazide
CID 18228202
2,5-dimethoxy-N'-[2-(4-methoxyanilino)acetyl]benzohydrazide
CID 55361417
2-(4-methoxyanilino)-N-(3-phenylpropylideneamino)acetamide
CID 4922169
1-benzyl-N-[(2S)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83029854
N-(1-benzyl-2-oxo-3-pyridinyl)-2-(4-methoxyphenyl)acetamide
CID 71921771
(E)-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55350882

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide?
The IUPAC name of 1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide (CID 55555139) is 1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide.
What is the SMILES notation for 1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide?
The canonical SMILES for 1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide is COc1ccc(NCC(=O)NNC(=O)c2cccn2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide?
The InChIKey is MROSRERZZGWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-18-11-9-17(10-12-18)22-14-20(26)23-24-21(27)19-8-5-13-25(19)15-16-6-3-2-4-7-16/h2-13,22H,14-15H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide?
1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide has a molecular weight of 378.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide is sourced from PubChem (CID 55555139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).