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

C21H26N4O — CID 118888501

IUPAC3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1cc(N)ccc1N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C21H26N4O/c1-15-14-17(22)6-7-20(15)24-11-9-18(10-12-24)25-13-8-16-4-2-3-5-19(16)23-21(25)26/h2-7,14,18H,8-13,22H2,1H3,(H,23,26)
InChIKeyGKGDGTVSHNPWBF-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.64
Rot. Bonds2

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

3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 118888501) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID118888501
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCc1cc(N)ccc1N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C21H26N4O/c1-15-14-17(22)6-7-20(15)24-11-9-18(10-12-24)25-13-8-16-4-2-3-5-19(16)23-21(25)26/h2-7,14,18H,8-13,22H2,1H3,(H,23,26)
InChIKeyGKGDGTVSHNPWBF-UHFFFAOYSA-N
XLogP3.64
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 118888512
3-[1-(3-methoxy-4-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 145015140
5-amino-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
CID 118873408
4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline
CID 142621533
[2-amino-3-methyl-5-[5-methyl-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carbonyl]phenyl]methylideneazanium
CID 143688686
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
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-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen
CID 143494207
1-(4-amino-2-methylphenyl)piperidine-4-carboxylic acid
CID 69043416
[(2R)-1-(4-amino-3,5-dimethylphenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143112377
4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline
CID 61440602
2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide
CID 143112299

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 118888501) is 3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is Cc1cc(N)ccc1N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of 3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is GKGDGTVSHNPWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15-14-17(22)6-7-20(15)24-11-9-18(10-12-24)25-13-8-16-4-2-3-5-19(16)23-21(25)26/h2-7,14,18H,8-13,22H2,1H3,(H,23,26).
What are the key properties of 3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 350.47 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 118888501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).