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

C24H29N3O4 — CID 15896091

IUPACethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C
InChIInChI=1S/C24H29N3O4/c1-3-31-22(28)16-26-24(30)25-15-20-12-11-19(14-17(20)2)23(29)27-13-7-6-9-18-8-4-5-10-21(18)27/h4-5,8,10-12,14H,3,6-7,9,13,15-16H2,1-2H3,(H2,25,26,30)
InChIKeyAOQLKDUFCCAZGS-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.34
Rot. Bonds6

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

ethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate (PubChem CID 15896091) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
PubChem CID15896091
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C
InChIInChI=1S/C24H29N3O4/c1-3-31-22(28)16-26-24(30)25-15-20-12-11-19(14-17(20)2)23(29)27-13-7-6-9-18-8-4-5-10-21(18)27/h4-5,8,10-12,14H,3,6-7,9,13,15-16H2,1-2H3,(H2,25,26,30)
InChIKeyAOQLKDUFCCAZGS-UHFFFAOYSA-N
XLogP3.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 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
(15R,22R)-15,18,18-trimethyl-14-oxa-9,17,21,31-tetrazapentacyclo[31.2.2.122,31.02,7.025,30]octatriaconta-1(35),2,4,6,25,27,29,33,36-nonaene-8,13,20,38-tetrone
CID 9831746
(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-(Carboxymethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15896092
1-(4-[N-(2-Methoxy-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 15896094
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate (CID 15896091) is ethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C.
What is the InChIKey of ethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The InChIKey is AOQLKDUFCCAZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-3-31-22(28)16-26-24(30)25-15-20-12-11-19(14-17(20)2)23(29)27-13-7-6-9-18-8-4-5-10-21(18)27/h4-5,8,10-12,14H,3,6-7,9,13,15-16H2,1-2H3,(H2,25,26,30).
What are the key properties of ethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
ethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate has a molecular weight of 423.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 15896091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).