(E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate

C39H45N3O6 — CID 160949012

IUPAC(E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NCc1cccc(CCCO)c1.O=C(/C=C/c1ccccc1NCc1cccc(CCCO)c1)NO
InChIInChI=1S/C20H23NO3.C19H22N2O3/c1-24-20(23)12-11-18-9-2-3-10-19(18)21-15-17-7-4-6-16(14-17)8-5-13-22;22-12-4-7-15-5-3-6-16(13-15)14-20-18-9-2-1-8-17(18)10-11-19(23)21-24/h2-4,6-7,9-12,14,21-22H,5,8,13,15H2,1H3;1-3,5-6,8-11,13,20,22,24H,4,7,12,14H2,(H,21,23)/b12-11+;11-10+
InChIKeySVMTYARZBTXFJN-CXJFYUDPSA-N
MW651.80 g/mol
LogP6.15
Rot. Bonds16

About (E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate

(E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate (PubChem CID 160949012) has the molecular formula C39H45N3O6 and a molecular weight of 651.80 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate
PubChem CID160949012
Molecular FormulaC39H45N3O6
Molecular Weight651.80 g/mol
Exact Mass651.33
IUPAC Name(E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NCc1cccc(CCCO)c1.O=C(/C=C/c1ccccc1NCc1cccc(CCCO)c1)NO
InChIInChI=1S/C20H23NO3.C19H22N2O3/c1-24-20(23)12-11-18-9-2-3-10-19(18)21-15-17-7-4-6-16(14-17)8-5-13-22;22-12-4-7-15-5-3-6-16(13-15)14-20-18-9-2-1-8-17(18)10-11-19(23)21-24/h2-4,6-7,9-12,14,21-22H,5,8,13,15H2,1H3;1-3,5-6,8-11,13,20,22,24H,4,7,12,14H2,(H,21,23)/b12-11+;11-10+
InChIKeySVMTYARZBTXFJN-CXJFYUDPSA-N
XLogP6.15
TPSA140.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 56.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate with MolForge

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Related Compounds

N-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(3-hydroxypropyl)benzamide
CID 122514143
(E)-N-hydroxy-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enamide
CID 122514212
methyl (E)-3-[2-[(4-methylsulfonylphenyl)methylamino]phenyl]prop-2-enoate
CID 122514411
(E)-3-[2-[[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylamino]phenyl]-N-hydroxyprop-2-enamide
CID 166920751
(E)-N-hydroxy-3-[2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]phenyl]prop-2-enamide
CID 122514073
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9495750
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
CID 70253716

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate?
The IUPAC name of (E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate (CID 160949012) is (E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate?
The canonical SMILES for (E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1NCc1cccc(CCCO)c1.O=C(/C=C/c1ccccc1NCc1cccc(CCCO)c1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate?
The InChIKey is SVMTYARZBTXFJN-CXJFYUDPSA-N. The full InChI is InChI=1S/C20H23NO3.C19H22N2O3/c1-24-20(23)12-11-18-9-2-3-10-19(18)21-15-17-7-4-6-16(14-17)8-5-13-22;22-12-4-7-15-5-3-6-16(13-15)14-20-18-9-2-1-8-17(18)10-11-19(23)21-24/h2-4,6-7,9-12,14,21-22H,5,8,13,15H2,1H3;1-3,5-6,8-11,13,20,22,24H,4,7,12,14H2,(H,21,23)/b12-11+;11-10+.
What are the key properties of (E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate?
(E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate has a molecular weight of 651.80 g/mol, XLogP of 6.15, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enamide;methyl (E)-3-[2-[[3-(3-hydroxypropyl)phenyl]methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 160949012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).