2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide

C23H27ClN4O3 — CID 18759807

IUPAC2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1Cl
InChIInChI=1S/C23H27ClN4O3/c1-27(2)21(29)15-26-23(31)25-14-18-11-10-17(13-19(18)24)22(30)28-12-6-5-8-16-7-3-4-9-20(16)28/h3-4,7,9-11,13H,5-6,8,12,14-15H2,1-2H3,(H2,25,26,31)
InChIKeyLBIQBCKKGHMBKL-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.21
Rot. Bonds5

About 2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide

2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide (PubChem CID 18759807) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide
PubChem CID18759807
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1Cl
InChIInChI=1S/C23H27ClN4O3/c1-27(2)21(29)15-26-23(31)25-14-18-11-10-17(13-19(18)24)22(30)28-12-6-5-8-16-7-3-4-9-20(16)28/h3-4,7,9-11,13H,5-6,8,12,14-15H2,1-2H3,(H2,25,26,31)
InChIKeyLBIQBCKKGHMBKL-UHFFFAOYSA-N
XLogP3.21
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide (CID 18759807) is 2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide is CN(C)C(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1Cl.
What is the InChIKey of 2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide?
The InChIKey is LBIQBCKKGHMBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-27(2)21(29)15-26-23(31)25-14-18-11-10-17(13-19(18)24)22(30)28-12-6-5-8-16-7-3-4-9-20(16)28/h3-4,7,9-11,13H,5-6,8,12,14-15H2,1-2H3,(H2,25,26,31).
What are the key properties of 2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide?
2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide has a molecular weight of 442.95 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 18759807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).