N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide

C16H21N3O2 — CID 79091683

IUPACN-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(O)c(C(C)Nn2cccc2)c1
InChIInChI=1S/C16H21N3O2/c1-3-6-16(21)17-13-7-8-15(20)14(11-13)12(2)18-19-9-4-5-10-19/h4-5,7-12,18,20H,3,6H2,1-2H3,(H,17,21)
InChIKeyJDVDOXGYBQOKIC-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.24
Rot. Bonds6

About N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide

N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide (PubChem CID 79091683) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide
PubChem CID79091683
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(O)c(C(C)Nn2cccc2)c1
InChIInChI=1S/C16H21N3O2/c1-3-6-16(21)17-13-7-8-15(20)14(11-13)12(2)18-19-9-4-5-10-19/h4-5,7-12,18,20H,3,6H2,1-2H3,(H,17,21)
InChIKeyJDVDOXGYBQOKIC-UHFFFAOYSA-N
XLogP3.24
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[4-hydroxy-3-[1-(methoxyamino)ethyl]phenyl]butanamide
CID 82707355
2-[1-[5-(butanoylamino)-2-hydroxyphenyl]ethylamino]propanoic acid
CID 61499719
N-[4-hydroxy-3-[1-(2-methylbutan-2-ylamino)ethyl]phenyl]butanamide
CID 43824468
N-[4-hydroxy-3-[1-(pent-4-en-2-ylamino)ethyl]phenyl]butanamide
CID 104583219
N-(3-formyl-4-hydroxyphenyl)butanamide
CID 174392069
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
N-[4-(butan-2-ylamino)phenyl]butanamide
CID 112980445
N-phenazin-2-ylbutanamide
CID 73349412
N-(3-butan-2-yloxyphenyl)butanamide
CID 61394703
N-(3-amino-4-bromophenyl)butanamide
CID 79768270
N-[4-(1-aminoethyl)phenyl]butanamide;hydrochloride
CID 119625603

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide?
The IUPAC name of N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide (CID 79091683) is N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide.
What is the SMILES notation for N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide?
The canonical SMILES for N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide is CCCC(=O)Nc1ccc(O)c(C(C)Nn2cccc2)c1.
What is the InChIKey of N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide?
The InChIKey is JDVDOXGYBQOKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-6-16(21)17-13-7-8-15(20)14(11-13)12(2)18-19-9-4-5-10-19/h4-5,7-12,18,20H,3,6H2,1-2H3,(H,17,21).
What are the key properties of N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide?
N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide has a molecular weight of 287.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[1-(pyrrol-1-ylamino)ethyl]phenyl]butanamide is sourced from PubChem (CID 79091683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).