N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

C26H28N4O4 — CID 144959662

IUPACN-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCN/C(C)=C(/NC(=O)c1noc2c1CCc1cc(OC(C)C)ccc1-2)C(=O)Nc1ccccc1
InChIInChI=1S/C26H28N4O4/c1-15(2)33-19-11-13-20-17(14-19)10-12-21-23(30-34-24(20)21)26(32)29-22(16(3)27-4)25(31)28-18-8-6-5-7-9-18/h5-9,11,13-15,27H,10,12H2,1-4H3,(H,28,31)(H,29,32)/b22-16+
InChIKeyJCBSUMKYYXZASW-CJLVFECKSA-N
MW460.53 g/mol
LogP4.05
Rot. Bonds7

About N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide

N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (PubChem CID 144959662) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
PubChem CID144959662
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
SMILESCN/C(C)=C(/NC(=O)c1noc2c1CCc1cc(OC(C)C)ccc1-2)C(=O)Nc1ccccc1
InChIInChI=1S/C26H28N4O4/c1-15(2)33-19-11-13-20-17(14-19)10-12-21-23(30-34-24(20)21)26(32)29-22(16(3)27-4)25(31)28-18-8-6-5-7-9-18/h5-9,11,13-15,27H,10,12H2,1-4H3,(H,28,31)(H,29,32)/b22-16+
InChIKeyJCBSUMKYYXZASW-CJLVFECKSA-N
XLogP4.05
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide with MolForge

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Related Compounds

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CID 6621302
7-methoxy-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 17253421
5-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)benzene-1,3-dicarboxamide
CID 167989756
N-(1-phenylethyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 22427636
(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 17253405
(2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 139676323
N-propyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 5309634
N'-(3-acetylphenyl)-N-(4-propan-2-yloxyphenyl)oxamide
CID 108987363
N-butyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 22427639
N-(4-ethoxyphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
CID 20943537
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-(2H-tetrazol-5-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 139676257

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (CID 144959662) is N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is CN/C(C)=C(/NC(=O)c1noc2c1CCc1cc(OC(C)C)ccc1-2)C(=O)Nc1ccccc1.
What is the InChIKey of N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
The InChIKey is JCBSUMKYYXZASW-CJLVFECKSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-15(2)33-19-11-13-20-17(14-19)10-12-21-23(30-34-24(20)21)26(32)29-22(16(3)27-4)25(31)28-18-8-6-5-7-9-18/h5-9,11,13-15,27H,10,12H2,1-4H3,(H,28,31)(H,29,32)/b22-16+.
What are the key properties of N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide?
N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-anilino-3-(methylamino)-1-oxobut-2-en-2-yl]-7-propan-2-yloxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 144959662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).