1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione

C25H29ClN2O2 — CID 21108117

IUPAC1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H29ClN2O2/c26-23-5-3-18(4-6-23)20-11-15-28(16-12-20)25(30)8-7-24(29)22-2-1-19-9-13-27-14-10-21(19)17-22/h1-6,17,20,27H,7-16H2
InChIKeyBDPAOYXGJJVLCG-UHFFFAOYSA-N
MW424.97 g/mol
LogP4.40
Rot. Bonds5

About 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione

1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione (PubChem CID 21108117) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
PubChem CID21108117
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H29ClN2O2/c26-23-5-3-18(4-6-23)20-11-15-28(16-12-20)25(30)8-7-24(29)22-2-1-19-9-13-27-14-10-21(19)17-22/h1-6,17,20,27H,7-16H2
InChIKeyBDPAOYXGJJVLCG-UHFFFAOYSA-N
XLogP4.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione (CID 21108117) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione is O=C(CCC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
The InChIKey is BDPAOYXGJJVLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c26-23-5-3-18(4-6-23)20-11-15-28(16-12-20)25(30)8-7-24(29)22-2-1-19-9-13-27-14-10-21(19)17-22/h1-6,17,20,27H,7-16H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione has a molecular weight of 424.97 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione is sourced from PubChem (CID 21108117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).