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

C20H27Cl2N3O4 — CID 108543189

IUPACtert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H27Cl2N3O4/c1-20(2,3)29-19(28)23-8-7-17(26)24-9-4-10-25(12-11-24)18(27)14-5-6-15(21)16(22)13-14/h5-6,13H,4,7-12H2,1-3H3,(H,23,28)
InChIKeyBSGNJLPDDSTQNM-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.58
Rot. Bonds4

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

tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (PubChem CID 108543189) has the molecular formula C20H27Cl2N3O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
PubChem CID108543189
Molecular FormulaC20H27Cl2N3O4
Molecular Weight444.36 g/mol
Exact Mass443.14
IUPAC Nametert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H27Cl2N3O4/c1-20(2,3)29-19(28)23-8-7-17(26)24-9-4-10-25(12-11-24)18(27)14-5-6-15(21)16(22)13-14/h5-6,13H,4,7-12H2,1-3H3,(H,23,28)
InChIKeyBSGNJLPDDSTQNM-UHFFFAOYSA-N
XLogP3.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543259
[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543185
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
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
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533555
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531
1-(3,4-dichlorobenzoyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 55633629
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 46449352
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (CID 108543189) is tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The InChIKey is BSGNJLPDDSTQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O4/c1-20(2,3)29-19(28)23-8-7-17(26)24-9-4-10-25(12-11-24)18(27)14-5-6-15(21)16(22)13-14/h5-6,13H,4,7-12H2,1-3H3,(H,23,28).
What are the key properties of tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate has a molecular weight of 444.36 g/mol, XLogP of 3.58, 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-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108543189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).