2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide

C25H28N6O2 — CID 86894756

IUPAC2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide
SMILESCN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)CC1CCCN1c1cccnn1
InChIInChI=1S/C25H28N6O2/c1-30(17-20-11-8-16-31(20)23-14-7-15-26-29-23)18-24(32)28-22-13-6-5-12-21(22)25(33)27-19-9-3-2-4-10-19/h2-7,9-10,12-15,20H,8,11,16-18H2,1H3,(H,27,33)(H,28,32)
InChIKeyLHIUGBHGNINQAP-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.27
Rot. Bonds8

About 2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide

2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide (PubChem CID 86894756) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide
PubChem CID86894756
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide
SMILESCN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)CC1CCCN1c1cccnn1
InChIInChI=1S/C25H28N6O2/c1-30(17-20-11-8-16-31(20)23-14-7-15-26-29-23)18-24(32)28-22-13-6-5-12-21(22)25(33)27-19-9-3-2-4-10-19/h2-7,9-10,12-15,20H,8,11,16-18H2,1H3,(H,27,33)(H,28,32)
InChIKeyLHIUGBHGNINQAP-UHFFFAOYSA-N
XLogP3.27
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]benzamide
CID 86894738
N-(2-bromophenyl)-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
CID 86894652
2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-pyridin-4-ylacetamide
CID 56802082
2-[methyl-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 95600282
2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 86894459
N-(2-methoxydibenzofuran-3-yl)-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
CID 86894741
N-[(1S)-1-(furan-2-yl)ethyl]-2-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]acetamide
CID 95600251
2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 86894637
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
CID 86894593
4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 86894645
N-[4-[[methyl-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 95600224
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
CID 86894661

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide?
The IUPAC name of 2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide (CID 86894756) is 2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide.
What is the SMILES notation for 2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide?
The canonical SMILES for 2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide is CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)CC1CCCN1c1cccnn1.
What is the InChIKey of 2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide?
The InChIKey is LHIUGBHGNINQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-30(17-20-11-8-16-31(20)23-14-7-15-26-29-23)18-24(32)28-22-13-6-5-12-21(22)25(33)27-19-9-3-2-4-10-19/h2-7,9-10,12-15,20H,8,11,16-18H2,1H3,(H,27,33)(H,28,32).
What are the key properties of 2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide?
2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide has a molecular weight of 444.54 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide is sourced from PubChem (CID 86894756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).