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

C23H27N3O4 — CID 15896094

IUPACmethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C
InChIInChI=1S/C23H27N3O4/c1-16-13-18(10-11-19(16)14-24-23(29)25-15-21(27)30-2)22(28)26-12-6-5-8-17-7-3-4-9-20(17)26/h3-4,7,9-11,13H,5-6,8,12,14-15H2,1-2H3,(H2,24,25,29)
InChIKeyBORVLTYUPGZZMD-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.95
Rot. Bonds5

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

methyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate (PubChem CID 15896094) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
PubChem CID15896094
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namemethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
SMILESCOC(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C
InChIInChI=1S/C23H27N3O4/c1-16-13-18(10-11-19(16)14-24-23(29)25-15-21(27)30-2)22(28)26-12-6-5-8-17-7-3-4-9-20(17)26/h3-4,7,9-11,13H,5-6,8,12,14-15H2,1-2H3,(H2,24,25,29)
InChIKeyBORVLTYUPGZZMD-UHFFFAOYSA-N
XLogP2.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Fedovapagon
CID 10298385
1-(4-[N-(2-Dimethylamino-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 6918573
(2S,4R)-4-methoxy-2-N,2-N-dimethyl-1-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 10206789
5-(N-methyl-N-ethoxycarbonylmethylamino)-1-[4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine
CID 10743970
1-(4-[N-(2-Ethoxy-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15896091
1-(4-[N-(Carboxymethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15896092
1-(4-[N-(2-Amino-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 18759802
1-[[2-Methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 18759808
1-(4-[N-(2-iso-propyloxy-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 18759812
1-(4-[N-(2-tert-butyloxy-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 18759822
1-[[2-Methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 18759824
1-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)urea
CID 21083206

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The IUPAC name of methyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate (CID 15896094) is methyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for methyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for methyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate is COC(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C.
What is the InChIKey of methyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The InChIKey is BORVLTYUPGZZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16-13-18(10-11-19(16)14-24-23(29)25-15-21(27)30-2)22(28)26-12-6-5-8-17-7-3-4-9-20(17)26/h3-4,7,9-11,13H,5-6,8,12,14-15H2,1-2H3,(H2,24,25,29).
What are the key properties of methyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
methyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate has a molecular weight of 409.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 15896094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).