benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate

C29H31N3O4 — CID 25180507

IUPACbenzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C29H31N3O4/c1-21-17-24(28(34)32-16-8-7-12-23-11-5-6-13-26(23)32)14-15-25(21)18-30-29(35)31-19-27(33)36-20-22-9-3-2-4-10-22/h2-6,9-11,13-15,17H,7-8,12,16,18-20H2,1H3,(H2,30,31,35)
InChIKeyUPGRNLHTIRHMDB-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.52
Rot. Bonds7

About benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate

benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate (PubChem CID 25180507) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
PubChem CID25180507
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Namebenzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C29H31N3O4/c1-21-17-24(28(34)32-16-8-7-12-23-11-5-6-13-26(23)32)14-15-25(21)18-30-29(35)31-19-27(33)36-20-22-9-3-2-4-10-22/h2-6,9-11,13-15,17H,7-8,12,16,18-20H2,1H3,(H2,30,31,35)
InChIKeyUPGRNLHTIRHMDB-UHFFFAOYSA-N
XLogP4.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The IUPAC name of benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate (CID 25180507) is benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate is Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The InChIKey is UPGRNLHTIRHMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-21-17-24(28(34)32-16-8-7-12-23-11-5-6-13-26(23)32)14-15-25(21)18-30-29(35)31-19-27(33)36-20-22-9-3-2-4-10-22/h2-6,9-11,13-15,17H,7-8,12,16,18-20H2,1H3,(H2,30,31,35).
What are the key properties of benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate has a molecular weight of 485.58 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 25180507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).