N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide

C20H22N4O5 — CID 5348708

IUPACN-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide
SMILESCC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O5/c1-20(2,12-14-5-9-17(25)10-6-14)22-18(26)11-19(27)23-21-13-15-3-7-16(8-4-15)24(28)29/h3-10,13,25H,11-12H2,1-2H3,(H,22,26)(H,23,27)/b21-13+
InChIKeyVUTPWSJNUPTWKG-FYJGNVAPSA-N
MW398.42 g/mol
LogP2.28
Rot. Bonds8

About N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide

N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide (PubChem CID 5348708) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide
PubChem CID5348708
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC NameN-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide
SMILESCC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O5/c1-20(2,12-14-5-9-17(25)10-6-14)22-18(26)11-19(27)23-21-13-15-3-7-16(8-4-15)24(28)29/h3-10,13,25H,11-12H2,1-2H3,(H,22,26)(H,23,27)/b21-13+
InChIKeyVUTPWSJNUPTWKG-FYJGNVAPSA-N
XLogP2.28
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]propanediamide
CID 40559065
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
2-(4-chloroanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5392445
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 135659369
N-[(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 5147897
(2R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 136766986
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide?
The IUPAC name of N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide (CID 5348708) is N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide?
The canonical SMILES for N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide is CC(C)(Cc1ccc(O)cc1)NC(=O)CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide?
The InChIKey is VUTPWSJNUPTWKG-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-20(2,12-14-5-9-17(25)10-6-14)22-18(26)11-19(27)23-21-13-15-3-7-16(8-4-15)24(28)29/h3-10,13,25H,11-12H2,1-2H3,(H,22,26)(H,23,27)/b21-13+.
What are the key properties of N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide?
N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide has a molecular weight of 398.42 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-N'-[(E)-(4-nitrophenyl)methylideneamino]propanediamide is sourced from PubChem (CID 5348708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).