N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide

C25H32N4O4S — CID 23600905

IUPACN-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(=N/C2CC2)NS(C)(=O)=O)CC1
InChIInChI=1S/C25H32N4O4S/c1-33-22-11-7-6-10-21(22)23(30)26-18-25(19-8-4-3-5-9-19)14-16-29(17-15-25)24(27-20-12-13-20)28-34(2,31)32/h3-11,20H,12-18H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyKRHJUSMVYJFEJM-UHFFFAOYSA-N
MW484.62 g/mol
LogP2.53
Rot. Bonds7

About N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide

N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide (PubChem CID 23600905) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
PubChem CID23600905
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC NameN-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(=N/C2CC2)NS(C)(=O)=O)CC1
InChIInChI=1S/C25H32N4O4S/c1-33-22-11-7-6-10-21(22)23(30)26-18-25(19-8-4-3-5-9-19)14-16-29(17-15-25)24(27-20-12-13-20)28-34(2,31)32/h3-11,20H,12-18H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyKRHJUSMVYJFEJM-UHFFFAOYSA-N
XLogP2.53
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
2-methoxy-N-[[4-(methylamino)-1-phenylcyclohexyl]methyl]benzamide;2-methoxy-N-[[4-(methylsulfonylcarbamoylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 157499137
N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 23600873
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
2-methoxy-N-[[4-(2-oxoimidazolidin-1-yl)-1-phenylcyclohexyl]methyl]benzamide
CID 58842622
2-methoxy-N-[[1-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-phenylpiperidin-4-yl]methyl]benzamide
CID 58596000
N-[[4-[[(cyanoamino)-(pyrrolidin-1-ylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 87449100
N-[[1-(1-hydroxypropan-2-ylsulfamoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 22241040
phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
CID 89126629
N-[[1-[[(2S)-2-hydroxypropyl]sulfamoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 58596001
N-[[4-[[(cyanoamino)-(cyclopropylamino)methylidene]amino]-1-phenylcyclohexyl]methyl]-2-methoxybenzamide
CID 58842452
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445

Frequently Asked Questions

What is the IUPAC name of N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide (CID 23600905) is N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(=N/C2CC2)NS(C)(=O)=O)CC1.
What is the InChIKey of N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide?
The InChIKey is KRHJUSMVYJFEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-33-22-11-7-6-10-21(22)23(30)26-18-25(19-8-4-3-5-9-19)14-16-29(17-15-25)24(27-20-12-13-20)28-34(2,31)32/h3-11,20H,12-18H2,1-2H3,(H,26,30)(H,27,28).
What are the key properties of N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide?
N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 484.62 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 23600905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).