4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide

C25H25ClN2O4 — CID 34179349

IUPAC4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)C2CC2)cc1
InChIInChI=1S/C25H25ClN2O4/c26-21-13-17(14-22-24(21)32-12-11-31-22)3-10-23(29)28(20-8-9-20)15-16-1-4-18(5-2-16)25(30)27-19-6-7-19/h1-5,10,13-14,19-20H,6-9,11-12,15H2,(H,27,30)/b10-3+
InChIKeyXCBAYGJTWPKDIL-XCVCLJGOSA-N
MW452.94 g/mol
LogP4.21
Rot. Bonds7

About 4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide

4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide (PubChem CID 34179349) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
PubChem CID34179349
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(CN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)C2CC2)cc1
InChIInChI=1S/C25H25ClN2O4/c26-21-13-17(14-22-24(21)32-12-11-31-22)3-10-23(29)28(20-8-9-20)15-16-1-4-18(5-2-16)25(30)27-19-6-7-19/h1-5,10,13-14,19-20H,6-9,11-12,15H2,(H,27,30)/b10-3+
InChIKeyXCBAYGJTWPKDIL-XCVCLJGOSA-N
XLogP4.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.21
H-Bond Donors ≤ 51
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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34179282
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]benzamide
CID 34179087
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34178930
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 24506433
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 34179073
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dipropylprop-2-enamide
CID 76885865
3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126794347
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide
CID 49074153
N-cyclopropyl-4-[[cyclopropyl(propanoyl)amino]methyl]benzamide
CID 33341018

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide (CID 34179349) is 4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(CN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)C2CC2)cc1.
What is the InChIKey of 4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The InChIKey is XCBAYGJTWPKDIL-XCVCLJGOSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c26-21-13-17(14-22-24(21)32-12-11-31-22)3-10-23(29)28(20-8-9-20)15-16-1-4-18(5-2-16)25(30)27-19-6-7-19/h1-5,10,13-14,19-20H,6-9,11-12,15H2,(H,27,30)/b10-3+.
What are the key properties of 4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide has a molecular weight of 452.94 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 34179349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).