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

C26H33N3O4 — CID 18759822

IUPACtert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C26H33N3O4/c1-18-15-20(24(31)29-14-8-7-10-19-9-5-6-11-22(19)29)12-13-21(18)16-27-25(32)28-17-23(30)33-26(2,3)4/h5-6,9,11-13,15H,7-8,10,14,16-17H2,1-4H3,(H2,27,28,32)
InChIKeyNOCQUBOWUVERMU-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.12
Rot. Bonds5

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

tert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate (PubChem CID 18759822) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
PubChem CID18759822
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate
SMILESCc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C26H33N3O4/c1-18-15-20(24(31)29-14-8-7-10-19-9-5-6-11-22(19)29)12-13-21(18)16-27-25(32)28-17-23(30)33-26(2,3)4/h5-6,9,11-13,15H,7-8,10,14,16-17H2,1-4H3,(H2,27,28,32)
InChIKeyNOCQUBOWUVERMU-UHFFFAOYSA-N
XLogP4.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 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
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-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-[[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
1-(4-[3-(2,6-Difluorophenyl)ureidomethyl]-3,5-dimethylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 21083212

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The IUPAC name of tert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate (CID 18759822) is tert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for tert-butyl 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)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
The InChIKey is NOCQUBOWUVERMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-18-15-20(24(31)29-14-8-7-10-19-9-5-6-11-22(19)29)12-13-21(18)16-27-25(32)28-17-23(30)33-26(2,3)4/h5-6,9,11-13,15H,7-8,10,14,16-17H2,1-4H3,(H2,27,28,32).
What are the key properties of tert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate?
tert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate has a molecular weight of 451.57 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 18759822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).