3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea

C23H36ClN3O — CID 162652001

IUPAC3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC1CCC(CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1
InChIInChI=1S/C23H36ClN3O/c1-4-26(3)23(28)25-21-9-5-18(6-10-21)11-13-27-14-12-19-7-8-20(24)15-22(19)17(2)16-27/h7-8,15,17-18,21H,4-6,9-14,16H2,1-3H3,(H,25,28)/t17-,18?,21?/m0/s1
InChIKeyHXHYBBJDNMJVBF-XPQZIERPSA-N
MW406.01 g/mol
LogP4.91
Rot. Bonds5

About 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea

3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea (PubChem CID 162652001) has the molecular formula C23H36ClN3O and a molecular weight of 406.01 g/mol. Its IUPAC name is 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea
PubChem CID162652001
Molecular FormulaC23H36ClN3O
Molecular Weight406.01 g/mol
Exact Mass405.25
IUPAC Name3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC1CCC(CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1
InChIInChI=1S/C23H36ClN3O/c1-4-26(3)23(28)25-21-9-5-18(6-10-21)11-13-27-14-12-19-7-8-20(24)15-22(19)17(2)16-27/h7-8,15,17-18,21H,4-6,9-14,16H2,1-3H3,(H,25,28)/t17-,18?,21?/m0/s1
InChIKeyHXHYBBJDNMJVBF-XPQZIERPSA-N
XLogP4.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.01
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea (CID 162652001) is 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea is CCN(C)C(=O)NC1CCC(CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1.
What is the InChIKey of 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea?
The InChIKey is HXHYBBJDNMJVBF-XPQZIERPSA-N. The full InChI is InChI=1S/C23H36ClN3O/c1-4-26(3)23(28)25-21-9-5-18(6-10-21)11-13-27-14-12-19-7-8-20(24)15-22(19)17(2)16-27/h7-8,15,17-18,21H,4-6,9-14,16H2,1-3H3,(H,25,28)/t17-,18?,21?/m0/s1.
What are the key properties of 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea?
3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea has a molecular weight of 406.01 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 162652001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).