2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide

C27H34N4O2 — CID 123893806

IUPAC2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide
SMILESCc1cc(NC(=O)C(C)(C)C)ccc1N1CCN(C2C=CC(=O)Nc3ccccc32)CC1C
InChIInChI=1S/C27H34N4O2/c1-18-16-20(28-26(33)27(3,4)5)10-11-23(18)31-15-14-30(17-19(31)2)24-12-13-25(32)29-22-9-7-6-8-21(22)24/h6-13,16,19,24H,14-15,17H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyFSHPBJJMBHKKBL-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.74
Rot. Bonds3

About 2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide

2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide (PubChem CID 123893806) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide
PubChem CID123893806
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide
SMILESCc1cc(NC(=O)C(C)(C)C)ccc1N1CCN(C2C=CC(=O)Nc3ccccc32)CC1C
InChIInChI=1S/C27H34N4O2/c1-18-16-20(28-26(33)27(3,4)5)10-11-23(18)31-15-14-30(17-19(31)2)24-12-13-25(32)29-22-9-7-6-8-21(22)24/h6-13,16,19,24H,14-15,17H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyFSHPBJJMBHKKBL-UHFFFAOYSA-N
XLogP4.74
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide (CID 123893806) is 2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide is Cc1cc(NC(=O)C(C)(C)C)ccc1N1CCN(C2C=CC(=O)Nc3ccccc32)CC1C.
What is the InChIKey of 2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide?
The InChIKey is FSHPBJJMBHKKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-18-16-20(28-26(33)27(3,4)5)10-11-23(18)31-15-14-30(17-19(31)2)24-12-13-25(32)29-22-9-7-6-8-21(22)24/h6-13,16,19,24H,14-15,17H2,1-5H3,(H,28,33)(H,29,32).
What are the key properties of 2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide?
2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide has a molecular weight of 446.60 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-methyl-4-[2-methyl-4-(2-oxo-1,5-dihydro-1-benzazepin-5-yl)piperazin-1-yl]phenyl]propanamide is sourced from PubChem (CID 123893806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).