3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C22H27N3O2 — CID 145015140

IUPAC3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1cc(N2CCC(N3CCc4ccccc4NC3=O)CC2)ccc1C
InChIInChI=1S/C22H27N3O2/c1-16-7-8-19(15-21(16)27-2)24-12-10-18(11-13-24)25-14-9-17-5-3-4-6-20(17)23-22(25)26/h3-8,15,18H,9-14H2,1-2H3,(H,23,26)
InChIKeyZHQNXJMEEFUGTQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.06
Rot. Bonds3

About 3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 145015140) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID145015140
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1cc(N2CCC(N3CCc4ccccc4NC3=O)CC2)ccc1C
InChIInChI=1S/C22H27N3O2/c1-16-7-8-19(15-21(16)27-2)24-12-10-18(11-13-24)25-14-9-17-5-3-4-6-20(17)23-22(25)26/h3-8,15,18H,9-14H2,1-2H3,(H,23,26)
InChIKeyZHQNXJMEEFUGTQ-UHFFFAOYSA-N
XLogP4.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one with MolForge

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Related Compounds

3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 118888512
3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 118888501
3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,4-d][1,3]diazepin-2-one
CID 145015313
3-[1-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 143674732
ethane;3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-2-one
CID 145015137
ethyl 4-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 69188762
3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 42613299
3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen
CID 143494207
[(2R)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59842654
3-[1-(4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-pyrido[2,3-d][1,3]diazepin-2-one
CID 145015164
6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 58386616
ethane;1-(3-methoxy-4-methylphenyl)piperazine
CID 144693036

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 145015140) is 3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1cc(N2CCC(N3CCc4ccccc4NC3=O)CC2)ccc1C.
What is the InChIKey of 3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is ZHQNXJMEEFUGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16-7-8-19(15-21(16)27-2)24-12-10-18(11-13-24)25-14-9-17-5-3-4-6-20(17)23-22(25)26/h3-8,15,18H,9-14H2,1-2H3,(H,23,26).
What are the key properties of 3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 365.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 145015140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).