tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

C21H28ClN3O4 — CID 108916182

IUPACtert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCN(C(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)23-15-19(27)25-11-5-10-24(12-13-25)18(26)9-8-16-6-4-7-17(22)14-16/h4,6-9,14H,5,10-13,15H2,1-3H3,(H,23,28)/b9-8+
InChIKeyDMKULXKYAKLSMH-CMDGGOBGSA-N
MW421.93 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (PubChem CID 108916182) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
PubChem CID108916182
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Nametert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCN(C(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)23-15-19(27)25-11-5-10-24(12-13-25)18(26)9-8-16-6-4-7-17(22)14-16/h4,6-9,14H,5,10-13,15H2,1-3H3,(H,23,28)/b9-8+
InChIKeyDMKULXKYAKLSMH-CMDGGOBGSA-N
XLogP2.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916194
tert-butyl N-[2-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916191
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918934
tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543115
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl N-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543113
tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919035
tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916144
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916056
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate (CID 108916182) is tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCCN(C(=O)/C=C/c2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
The InChIKey is DMKULXKYAKLSMH-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)23-15-19(27)25-11-5-10-24(12-13-25)18(26)9-8-16-6-4-7-17(22)14-16/h4,6-9,14H,5,10-13,15H2,1-3H3,(H,23,28)/b9-8+.
What are the key properties of tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate has a molecular weight of 421.93 g/mol, XLogP of 2.94, 4 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-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).