N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide

C24H27N5O2 — CID 86894407

IUPACN-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide
SMILESCOc1cccc(NC(=O)C(c2ccccc2)N2CCCN(c3cccnn3)CC2)c1
InChIInChI=1S/C24H27N5O2/c1-31-21-11-5-10-20(18-21)26-24(30)23(19-8-3-2-4-9-19)29-15-7-14-28(16-17-29)22-12-6-13-25-27-22/h2-6,8-13,18,23H,7,14-17H2,1H3,(H,26,30)
InChIKeyROEHMMTWUPLLFA-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.38
Rot. Bonds6

About N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide

N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide (PubChem CID 86894407) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide
PubChem CID86894407
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide
SMILESCOc1cccc(NC(=O)C(c2ccccc2)N2CCCN(c3cccnn3)CC2)c1
InChIInChI=1S/C24H27N5O2/c1-31-21-11-5-10-20(18-21)26-24(30)23(19-8-3-2-4-9-19)29-15-7-14-28(16-17-29)22-12-6-13-25-27-22/h2-6,8-13,18,23H,7,14-17H2,1H3,(H,26,30)
InChIKeyROEHMMTWUPLLFA-UHFFFAOYSA-N
XLogP3.38
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4880356
(2R)-N-(3-methoxyphenyl)-2-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31377197
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 4796543
N-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylacetamide
CID 46561400
N-(5-methyl-1,2-oxazol-3-yl)-2-phenyl-2-(4-pyridazin-3-ylpiperazin-1-yl)acetamide
CID 166180673
1-[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41183176
(2R)-2-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 95785630
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(3-methoxyphenyl)-2-phenylacetamide
CID 17490845
(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41436170
2-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-(3-methoxyphenyl)-2-phenylacetamide
CID 86876960
N-(3-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 17453491
(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 8704511

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide (CID 86894407) is N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide is COc1cccc(NC(=O)C(c2ccccc2)N2CCCN(c3cccnn3)CC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide?
The InChIKey is ROEHMMTWUPLLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-31-21-11-5-10-20(18-21)26-24(30)23(19-8-3-2-4-9-19)29-15-7-14-28(16-17-29)22-12-6-13-25-27-22/h2-6,8-13,18,23H,7,14-17H2,1H3,(H,26,30).
What are the key properties of N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide?
N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide has a molecular weight of 417.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 86894407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).