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

C22H34ClN3O — CID 162677036

IUPAC3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-dimethylurea
SMILESC[C@H]1CN(CCC2CCC(NC(=O)N(C)C)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C22H34ClN3O/c1-16-15-26(13-11-18-6-7-19(23)14-21(16)18)12-10-17-4-8-20(9-5-17)24-22(27)25(2)3/h6-7,14,16-17,20H,4-5,8-13,15H2,1-3H3,(H,24,27)/t16-,17?,20?/m0/s1
InChIKeyIDTLNOOYTVGUDL-VXESANQCSA-N
MW391.99 g/mol
LogP4.52
Rot. Bonds4

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

3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 162677036) has the molecular formula C22H34ClN3O and a molecular weight of 391.99 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]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-dimethylurea
PubChem CID162677036
Molecular FormulaC22H34ClN3O
Molecular Weight391.99 g/mol
Exact Mass391.24
IUPAC Name3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-dimethylurea
SMILESC[C@H]1CN(CCC2CCC(NC(=O)N(C)C)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C22H34ClN3O/c1-16-15-26(13-11-18-6-7-19(23)14-21(16)18)12-10-17-4-8-20(9-5-17)24-22(27)25(2)3/h6-7,14,16-17,20H,4-5,8-13,15H2,1-3H3,(H,24,27)/t16-,17?,20?/m0/s1
InChIKeyIDTLNOOYTVGUDL-VXESANQCSA-N
XLogP4.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.99
LogP ≤ 54.52
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]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-dimethylurea (CID 162677036) is 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-dimethylurea.
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]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-dimethylurea is C[C@H]1CN(CCC2CCC(NC(=O)N(C)C)CC2)CCc2ccc(Cl)cc21.
What is the InChIKey of 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-dimethylurea?
The InChIKey is IDTLNOOYTVGUDL-VXESANQCSA-N. The full InChI is InChI=1S/C22H34ClN3O/c1-16-15-26(13-11-18-6-7-19(23)14-21(16)18)12-10-17-4-8-20(9-5-17)24-22(27)25(2)3/h6-7,14,16-17,20H,4-5,8-13,15H2,1-3H3,(H,24,27)/t16-,17?,20?/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]-1,1-dimethylurea?
3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 391.99 g/mol, XLogP of 4.52, 4 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]-1,1-dimethylurea is sourced from PubChem (CID 162677036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).