3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide

C22H21ClN2O4 — CID 24506433

IUPAC3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C22H21ClN2O4/c23-18-11-14(12-19-21(18)29-10-2-9-28-19)5-8-20(26)24-17-4-1-3-15(13-17)22(27)25-16-6-7-16/h1,3-5,8,11-13,16H,2,6-7,9-10H2,(H,24,26)(H,25,27)/b8-5+
InChIKeyPGBQPIUFOXTCRF-VMPITWQZSA-N
MW412.87 g/mol
LogP4.05
Rot. Bonds5

About 3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide

3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide (PubChem CID 24506433) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
PubChem CID24506433
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C22H21ClN2O4/c23-18-11-14(12-19-21(18)29-10-2-9-28-19)5-8-20(26)24-17-4-1-3-15(13-17)22(27)25-16-6-7-16/h1,3-5,8,11-13,16H,2,6-7,9-10H2,(H,24,26)(H,25,27)/b8-5+
InChIKeyPGBQPIUFOXTCRF-VMPITWQZSA-N
XLogP4.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072513
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 9402596
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590755
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
N-cyclopropyl-3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzamide
CID 9247195
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9400891
N-[2-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 75532223
N-[2-[[(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 97357503
3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide
CID 9428053
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9261124
4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 34179349

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide (CID 24506433) is 3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of 3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide?
The InChIKey is PGBQPIUFOXTCRF-VMPITWQZSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c23-18-11-14(12-19-21(18)29-10-2-9-28-19)5-8-20(26)24-17-4-1-3-15(13-17)22(27)25-16-6-7-16/h1,3-5,8,11-13,16H,2,6-7,9-10H2,(H,24,26)(H,25,27)/b8-5+.
What are the key properties of 3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide?
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide has a molecular weight of 412.87 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 24506433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).