1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one

C28H33N4O2+ — CID 10077007

IUPAC1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one
SMILESCO/N=C(\C)[N+]1(Cc2ccccn2)CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H33N4O2/c1-23(30-34-2)32(22-26-15-9-10-16-29-26)19-17-31(18-20-32)28(33)21-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,27H,17-22H2,1-2H3/q+1/b30-23+
InChIKeyNZVSVQNHZMRRDS-JJKYIXSRSA-N
MW457.60 g/mol
LogP4.44
Rot. Bonds7

About 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one

1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 10077007) has the molecular formula C28H33N4O2+ and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one
PubChem CID10077007
Molecular FormulaC28H33N4O2+
Molecular Weight457.60 g/mol
Exact Mass457.26
IUPAC Name1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one
SMILESCO/N=C(\C)[N+]1(Cc2ccccn2)CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H33N4O2/c1-23(30-34-2)32(22-26-15-9-10-16-29-26)19-17-31(18-20-32)28(33)21-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,27H,17-22H2,1-2H3/q+1/b30-23+
InChIKeyNZVSVQNHZMRRDS-JJKYIXSRSA-N
XLogP4.44
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3E)-3-methoxyimino-1-pyridin-2-ylbutan-2-yl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10457442
3,3-diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 14960357
1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide
CID 3030264
3,3-diphenyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-1-one
CID 90558733
1-(4-acetylpiperazin-1-yl)-2-phenyl-3-pyridin-2-ylpropan-1-one
CID 110408656
(3S)-3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 26404777
1-[4-(6-ethoxypyridazin-3-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 16883534
(3R)-3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 42522519
1-[4-(methylamino)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 119563055
ethyl 2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetate
CID 10367510
1-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 121161350
1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-3,3-diphenylpropan-1-one
CID 121191045

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one (CID 10077007) is 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one is CO/N=C(\C)[N+]1(Cc2ccccn2)CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one?
The InChIKey is NZVSVQNHZMRRDS-JJKYIXSRSA-N. The full InChI is InChI=1S/C28H33N4O2/c1-23(30-34-2)32(22-26-15-9-10-16-29-26)19-17-31(18-20-32)28(33)21-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,27H,17-22H2,1-2H3/q+1/b30-23+.
What are the key properties of 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one?
1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 457.60 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 10077007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).