tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

C22H33N3O4 — CID 108543259

IUPACtert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)N2CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C22H33N3O4/c1-16-7-8-18(15-17(16)2)20(27)25-12-6-11-24(13-14-25)19(26)9-10-23-21(28)29-22(3,4)5/h7-8,15H,6,9-14H2,1-5H3,(H,23,28)
InChIKeyRHNKGOYGQOCLGR-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (PubChem CID 108543259) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
PubChem CID108543259
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nametert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)N2CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C22H33N3O4/c1-16-7-8-18(15-17(16)2)20(27)25-12-6-11-24(13-14-25)19(26)9-10-23-21(28)29-22(3,4)5/h7-8,15H,6,9-14H2,1-5H3,(H,23,28)
InChIKeyRHNKGOYGQOCLGR-UHFFFAOYSA-N
XLogP2.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543189
[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543185
4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811542
tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543198
tert-butyl N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543192
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014
tert-butyl N-[3-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108918958
tert-butyl N-[3-[4-[2-(3-bromophenyl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919003
tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532861
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 108537013

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (CID 108543259) is tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is Cc1ccc(C(=O)N2CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The InChIKey is RHNKGOYGQOCLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-16-7-8-18(15-17(16)2)20(27)25-12-6-11-24(13-14-25)19(26)9-10-23-21(28)29-22(3,4)5/h7-8,15H,6,9-14H2,1-5H3,(H,23,28).
What are the key properties of tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate has a molecular weight of 403.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108543259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).