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

C23H33N3O5 — CID 108919035

IUPACtert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)N2CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N3O5/c1-23(2,3)31-22(29)24-13-12-21(28)26-15-5-14-25(16-17-26)20(27)11-8-18-6-9-19(30-4)10-7-18/h6-11H,5,12-17H2,1-4H3,(H,24,29)/b11-8+
InChIKeySHHLOAVHDAQQOO-DHZHZOJOSA-N
MW431.53 g/mol
LogP2.68
Rot. Bonds6

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

tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (PubChem CID 108919035) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
PubChem CID108919035
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Nametert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCOc1ccc(/C=C/C(=O)N2CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N3O5/c1-23(2,3)31-22(29)24-13-12-21(28)26-15-5-14-25(16-17-26)20(27)11-8-18-6-9-19(30-4)10-7-18/h6-11H,5,12-17H2,1-4H3,(H,24,29)/b11-8+
InChIKeySHHLOAVHDAQQOO-DHZHZOJOSA-N
XLogP2.68
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918934
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918937
tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916837
tert-butyl N-[2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543093
tert-butyl N-[3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918924
tert-butyl N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]carbamate
CID 165340759
tert-butyl N-[3-[4-[(E)-3-cyclopentylprop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918943
(Z)-3-(4-methoxyphenyl)-N-[2-[4-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92903724
3-(4-methoxyphenyl)-N-[2-[4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 1008919
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (CID 108919035) is tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is COc1ccc(/C=C/C(=O)N2CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The InChIKey is SHHLOAVHDAQQOO-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-23(2,3)31-22(29)24-13-12-21(28)26-15-5-14-25(16-17-26)20(27)11-8-18-6-9-19(30-4)10-7-18/h6-11H,5,12-17H2,1-4H3,(H,24,29)/b11-8+.
What are the key properties of tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate has a molecular weight of 431.53 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).