N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide

C19H22N4O3 — CID 59891745

IUPACN-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide
SMILESC=Nc1ccc(NC(=O)Nc2ccc(NC(=O)C(C)CC)cc2O)cc1
InChIInChI=1S/C19H22N4O3/c1-4-12(2)18(25)21-15-9-10-16(17(24)11-15)23-19(26)22-14-7-5-13(20-3)6-8-14/h5-12,24H,3-4H2,1-2H3,(H,21,25)(H2,22,23,26)
InChIKeyKITXRRSGHPEYOU-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.35
Rot. Bonds6

About N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide

N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide (PubChem CID 59891745) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide
PubChem CID59891745
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide
SMILESC=Nc1ccc(NC(=O)Nc2ccc(NC(=O)C(C)CC)cc2O)cc1
InChIInChI=1S/C19H22N4O3/c1-4-12(2)18(25)21-15-9-10-16(17(24)11-15)23-19(26)22-14-7-5-13(20-3)6-8-14/h5-12,24H,3-4H2,1-2H3,(H,21,25)(H2,22,23,26)
InChIKeyKITXRRSGHPEYOU-UHFFFAOYSA-N
XLogP4.35
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
N-(4-azidophenyl)-2-methylbutanamide
CID 58616737
N-(4-acetamido-3-chlorophenyl)-2-methylbutanamide
CID 18149192
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide
CID 7233020
(2R)-N-(4-amino-3-methylphenyl)-2-methylbutanamide
CID 40788859
methyl N-[2-fluoro-4-[[(2S)-2-methylbutanoyl]amino]phenyl]carbamate
CID 97350483
2-methyl-N-(4-methyl-3-sulfamoylphenyl)butanamide
CID 51331861
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
2-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 51331498
N-tert-butyl-4-(2-methylbutanoylamino)benzamide
CID 46540195
N-(3-amino-4-fluorophenyl)-2-methylbutanamide
CID 16795322

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide (CID 59891745) is N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide is C=Nc1ccc(NC(=O)Nc2ccc(NC(=O)C(C)CC)cc2O)cc1.
What is the InChIKey of N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide?
The InChIKey is KITXRRSGHPEYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-4-12(2)18(25)21-15-9-10-16(17(24)11-15)23-19(26)22-14-7-5-13(20-3)6-8-14/h5-12,24H,3-4H2,1-2H3,(H,21,25)(H2,22,23,26).
What are the key properties of N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide?
N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide has a molecular weight of 354.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[[4-(methylideneamino)phenyl]carbamoylamino]phenyl]-2-methylbutanamide is sourced from PubChem (CID 59891745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).