2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide

C19H16BrN3O4 — CID 126226134

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
SMILESC#CCOc1ccc(Br)cc1/C=N\NC(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16BrN3O4/c1-2-7-25-16-5-3-14(20)8-13(16)10-22-23-19(24)11-21-15-4-6-17-18(9-15)27-12-26-17/h1,3-6,8-10,21H,7,11-12H2,(H,23,24)/b22-10-
InChIKeyRWVMSEDPQSRCGZ-YVNNLAQVSA-N
MW430.26 g/mol
LogP2.75
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide (PubChem CID 126226134) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
PubChem CID126226134
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
SMILESC#CCOc1ccc(Br)cc1/C=N\NC(=O)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16BrN3O4/c1-2-7-25-16-5-3-14(20)8-13(16)10-22-23-19(24)11-21-15-4-6-17-18(9-15)27-12-26-17/h1,3-6,8-10,21H,7,11-12H2,(H,23,24)/b22-10-
InChIKeyRWVMSEDPQSRCGZ-YVNNLAQVSA-N
XLogP2.75
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678693
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 126272280
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 886561
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 21370809
2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
CID 7097101
2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4076916
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 6265616
2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 1271423
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 45055081
N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366009
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-formylphenoxy)acetamide
CID 7820174
N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678696

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide (CID 126226134) is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide is C#CCOc1ccc(Br)cc1/C=N\NC(=O)CNc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The InChIKey is RWVMSEDPQSRCGZ-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-2-7-25-16-5-3-14(20)8-13(16)10-22-23-19(24)11-21-15-4-6-17-18(9-15)27-12-26-17/h1,3-6,8-10,21H,7,11-12H2,(H,23,24)/b22-10-.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide has a molecular weight of 430.26 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126226134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).