1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide

C20H29N3O2 — CID 128582925

IUPAC1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide
SMILESCC(C(=O)N1CCC(C(N)=O)CC1)N1CCCc2ccccc2CC1
InChIInChI=1S/C20H29N3O2/c1-15(20(25)23-13-9-18(10-14-23)19(21)24)22-11-4-7-16-5-2-3-6-17(16)8-12-22/h2-3,5-6,15,18H,4,7-14H2,1H3,(H2,21,24)
InChIKeyGJIFNPDHDGNWEL-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.59
Rot. Bonds3

About 1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide

1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide (PubChem CID 128582925) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide
PubChem CID128582925
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide
SMILESCC(C(=O)N1CCC(C(N)=O)CC1)N1CCCc2ccccc2CC1
InChIInChI=1S/C20H29N3O2/c1-15(20(25)23-13-9-18(10-14-23)19(21)24)22-11-4-7-16-5-2-3-6-17(16)8-12-22/h2-3,5-6,15,18H,4,7-14H2,1H3,(H2,21,24)
InChIKeyGJIFNPDHDGNWEL-UHFFFAOYSA-N
XLogP1.59
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperidine-4-carboxamide
CID 32719514
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119518791
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
CID 56821119
(3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
CID 95589740
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561228
1-(3-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119379398
1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide
CID 33413147
(3R)-1-[(2S)-2-(3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperidine-3-carboxamide
CID 32715892
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetyl]piperidine-4-carboxamide
CID 108505743
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119485182
(3R)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 100840635
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide (CID 128582925) is 1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide is CC(C(=O)N1CCC(C(N)=O)CC1)N1CCCc2ccccc2CC1.
What is the InChIKey of 1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide?
The InChIKey is GJIFNPDHDGNWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15(20(25)23-13-9-18(10-14-23)19(21)24)22-11-4-7-16-5-2-3-6-17(16)8-12-22/h2-3,5-6,15,18H,4,7-14H2,1H3,(H2,21,24).
What are the key properties of 1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide?
1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 128582925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).