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

C24H37N3O2 — CID 142096999

IUPAC1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
SMILESCCCCN(C)C1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCNCC3)CC1
InChIInChI=1S/C24H37N3O2/c1-3-4-15-26(2)22-11-16-27(17-12-22)24(29)8-7-23(28)21-6-5-19-9-13-25-14-10-20(19)18-21/h5-6,18,22,25H,3-4,7-17H2,1-2H3
InChIKeyUZOKGAMQOJJWMQ-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.06
Rot. Bonds8

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

1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione (PubChem CID 142096999) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
PubChem CID142096999
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
SMILESCCCCN(C)C1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCNCC3)CC1
InChIInChI=1S/C24H37N3O2/c1-3-4-15-26(2)22-11-16-27(17-12-22)24(29)8-7-23(28)21-6-5-19-9-13-25-14-10-20(19)18-21/h5-6,18,22,25H,3-4,7-17H2,1-2H3
InChIKeyUZOKGAMQOJJWMQ-UHFFFAOYSA-N
XLogP3.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
The IUPAC name of 1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione (CID 142096999) is 1-[4-[butyl(methyl)amino]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-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione is CCCCN(C)C1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCNCC3)CC1.
What is the InChIKey of 1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
The InChIKey is UZOKGAMQOJJWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-3-4-15-26(2)22-11-16-27(17-12-22)24(29)8-7-23(28)21-6-5-19-9-13-25-14-10-20(19)18-21/h5-6,18,22,25H,3-4,7-17H2,1-2H3.
What are the key properties of 1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione?
1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione has a molecular weight of 399.58 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione is sourced from PubChem (CID 142096999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).