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

C21H26N4O2 — CID 118888512

IUPAC3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1cc(N)ccc1N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C21H26N4O2/c1-27-20-14-16(22)6-7-19(20)24-11-9-17(10-12-24)25-13-8-15-4-2-3-5-18(15)23-21(25)26/h2-7,14,17H,8-13,22H2,1H3,(H,23,26)
InChIKeyBLZGXTIZQIKQHH-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.34
Rot. Bonds3

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

3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 118888512) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID118888512
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1cc(N)ccc1N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C21H26N4O2/c1-27-20-14-16(22)6-7-19(20)24-11-9-17(10-12-24)25-13-8-15-4-2-3-5-18(15)23-21(25)26/h2-7,14,17H,8-13,22H2,1H3,(H,23,26)
InChIKeyBLZGXTIZQIKQHH-UHFFFAOYSA-N
XLogP3.34
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[1-(4-amino-2-methylphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 118888501
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
2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide
CID 143112299
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
(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-ol
CID 67215346
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
3-methyl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 21297204
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
CID 91684405
[(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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 118888512) is 3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1cc(N)ccc1N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of 3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is BLZGXTIZQIKQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-27-20-14-16(22)6-7-19(20)24-11-9-17(10-12-24)25-13-8-15-4-2-3-5-18(15)23-21(25)26/h2-7,14,17H,8-13,22H2,1H3,(H,23,26).
What are the key properties of 3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 366.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 118888512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).