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

C24H38ClN3O — CID 162645987

IUPAC3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCC(CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1
InChIInChI=1S/C24H38ClN3O/c1-4-28(5-2)24(29)26-22-10-6-19(7-11-22)12-14-27-15-13-20-8-9-21(25)16-23(20)18(3)17-27/h8-9,16,18-19,22H,4-7,10-15,17H2,1-3H3,(H,26,29)/t18-,19?,22?/m0/s1
InChIKeyCRTXNNNIYVQHEB-PGFLUOATSA-N
MW420.04 g/mol
LogP5.30
Rot. Bonds6

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

3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-diethylurea (PubChem CID 162645987) has the molecular formula C24H38ClN3O and a molecular weight of 420.04 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-diethylurea.

Molecular Properties

Compound Name3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-diethylurea
PubChem CID162645987
Molecular FormulaC24H38ClN3O
Molecular Weight420.04 g/mol
Exact Mass419.27
IUPAC Name3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCC(CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1
InChIInChI=1S/C24H38ClN3O/c1-4-28(5-2)24(29)26-22-10-6-19(7-11-22)12-14-27-15-13-20-8-9-21(25)16-23(20)18(3)17-27/h8-9,16,18-19,22H,4-7,10-15,17H2,1-3H3,(H,26,29)/t18-,19?,22?/m0/s1
InChIKeyCRTXNNNIYVQHEB-PGFLUOATSA-N
XLogP5.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.04
LogP ≤ 55.30
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-diethylurea?
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-diethylurea (CID 162645987) is 3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-diethylurea.
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-diethylurea?
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-diethylurea is CCN(CC)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]-1,1-diethylurea?
The InChIKey is CRTXNNNIYVQHEB-PGFLUOATSA-N. The full InChI is InChI=1S/C24H38ClN3O/c1-4-28(5-2)24(29)26-22-10-6-19(7-11-22)12-14-27-15-13-20-8-9-21(25)16-23(20)18(3)17-27/h8-9,16,18-19,22H,4-7,10-15,17H2,1-3H3,(H,26,29)/t18-,19?,22?/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-diethylurea?
3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-diethylurea has a molecular weight of 420.04 g/mol, XLogP of 5.30, 6 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-diethylurea is sourced from PubChem (CID 162645987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).