tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

C20H29N3O4 — CID 108543146

IUPACtert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H29N3O4/c1-15-7-5-8-16(13-15)18(25)23-10-6-9-22(11-12-23)17(24)14-21-19(26)27-20(2,3)4/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,21,26)
InChIKeyDSFVWUGAFXMHHB-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (PubChem CID 108543146) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
PubChem CID108543146
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H29N3O4/c1-15-7-5-8-16(13-15)18(25)23-10-6-9-22(11-12-23)17(24)14-21-19(26)27-20(2,3)4/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,21,26)
InChIKeyDSFVWUGAFXMHHB-UHFFFAOYSA-N
XLogP2.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532861
tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543095
tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543259
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916144
[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543185
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916182
tert-butyl N-[2-[4-[[2-(3-methylphenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916770
tert-butyl N-[2-[4-[4-(2,6-dimethylphenoxy)butanoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543127
tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate
CID 108532803

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (CID 108543146) is tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is Cc1cccc(C(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The InChIKey is DSFVWUGAFXMHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-15-7-5-8-16(13-15)18(25)23-10-6-9-22(11-12-23)17(24)14-21-19(26)27-20(2,3)4/h5,7-8,13H,6,9-12,14H2,1-4H3,(H,21,26).
What are the key properties of tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate has a molecular weight of 375.47 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108543146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).