1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea

C22H29N3O — CID 59644422

IUPAC1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea
SMILESCCN(C)C(=O)NCCN1CCc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C22H29N3O/c1-3-24(2)22(26)23-14-16-25-15-13-19-11-7-8-12-20(19)21(17-25)18-9-5-4-6-10-18/h4-12,21H,3,13-17H2,1-2H3,(H,23,26)
InChIKeyYTYIMTLJPGTAON-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.34
Rot. Bonds5

About 1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea

1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea (PubChem CID 59644422) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea
PubChem CID59644422
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea
SMILESCCN(C)C(=O)NCCN1CCc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C22H29N3O/c1-3-24(2)22(26)23-14-16-25-15-13-19-11-7-8-12-20(19)21(17-25)18-9-5-4-6-10-18/h4-12,21H,3,13-17H2,1-2H3,(H,23,26)
InChIKeyYTYIMTLJPGTAON-UHFFFAOYSA-N
XLogP3.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea?
The IUPAC name of 1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea (CID 59644422) is 1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea.
What is the SMILES notation for 1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea?
The canonical SMILES for 1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea is CCN(C)C(=O)NCCN1CCc2ccccc2C(c2ccccc2)C1.
What is the InChIKey of 1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea?
The InChIKey is YTYIMTLJPGTAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-3-24(2)22(26)23-14-16-25-15-13-19-11-7-8-12-20(19)21(17-25)18-9-5-4-6-10-18/h4-12,21H,3,13-17H2,1-2H3,(H,23,26).
What are the key properties of 1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea?
1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea has a molecular weight of 351.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methyl-3-[2-(5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]urea is sourced from PubChem (CID 59644422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).