2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide

C19H26N4O3 — CID 143112299

IUPAC2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide
SMILESCC=C(OCC(N)=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C19H26N4O3/c1-2-18(26-13-17(20)24)22-10-8-15(9-11-22)23-12-7-14-5-3-4-6-16(14)21-19(23)25/h2-6,15H,7-13H2,1H3,(H2,20,24)(H,21,25)
InChIKeyQURAYQMLIMPZFS-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.90
Rot. Bonds5

About 2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide

2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide (PubChem CID 143112299) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide.

Molecular Properties

Compound Name2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide
PubChem CID143112299
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide
SMILESCC=C(OCC(N)=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C19H26N4O3/c1-2-18(26-13-17(20)24)22-10-8-15(9-11-22)23-12-7-14-5-3-4-6-16(14)21-19(23)25/h2-6,15H,7-13H2,1H3,(H2,20,24)(H,21,25)
InChIKeyQURAYQMLIMPZFS-UHFFFAOYSA-N
XLogP1.90
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-4-methylphenol;ethyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;formamide;2-methylprop-1-ene
CID 143112420
[(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
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68676750
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
[(2R)-3-(3,4-dibromophenyl)-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67302202
3-(1-benzylpiperidin-4-yl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one;molecular hydrogen
CID 143494207
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
[(2R)-1-(3,4-dichlorophenyl)-3-oxobutan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143112402
(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxyprop-2-enoic acid
CID 68618909
(2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid
CID 68675179
3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 118888512
3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione
CID 121445922

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide?
The IUPAC name of 2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide (CID 143112299) is 2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide.
What is the SMILES notation for 2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide?
The canonical SMILES for 2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide is CC=C(OCC(N)=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of 2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide?
The InChIKey is QURAYQMLIMPZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-2-18(26-13-17(20)24)22-10-8-15(9-11-22)23-12-7-14-5-3-4-6-16(14)21-19(23)25/h2-6,15H,7-13H2,1H3,(H2,20,24)(H,21,25).
What are the key properties of 2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide?
2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide has a molecular weight of 358.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]prop-1-enoxy]acetamide is sourced from PubChem (CID 143112299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).