(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide

C16H23N3O — CID 115342775

IUPAC(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)NCCCN2CCCC2)c1
InChIInChI=1S/C16H23N3O/c17-15-6-3-5-14(13-15)7-8-16(20)18-9-4-12-19-10-1-2-11-19/h3,5-8,13H,1-2,4,9-12,17H2,(H,18,20)/b8-7+
InChIKeyUXTUDLSIAPFJLJ-BQYQJAHWSA-N
MW273.38 g/mol
LogP1.88
Rot. Bonds6

About (E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide

(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide (PubChem CID 115342775) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
PubChem CID115342775
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)NCCCN2CCCC2)c1
InChIInChI=1S/C16H23N3O/c17-15-6-3-5-14(13-15)7-8-16(20)18-9-4-12-19-10-1-2-11-19/h3,5-8,13H,1-2,4,9-12,17H2,(H,18,20)/b8-7+
InChIKeyUXTUDLSIAPFJLJ-BQYQJAHWSA-N
XLogP1.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-aminopyrimidin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 131921982
(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide
CID 27397147
(E)-3-(3-chlorophenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 47209384
(E)-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 2319063
(E)-3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)prop-2-enamide
CID 110440064
(E)-3-naphthalen-1-yl-N-(3-piperidin-1-ylpropyl)prop-2-enamide
CID 58945391
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide (CID 115342775) is (E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide is Nc1cccc(/C=C/C(=O)NCCCN2CCCC2)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The InChIKey is UXTUDLSIAPFJLJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H23N3O/c17-15-6-3-5-14(13-15)7-8-16(20)18-9-4-12-19-10-1-2-11-19/h3,5-8,13H,1-2,4,9-12,17H2,(H,18,20)/b8-7+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide has a molecular weight of 273.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 115342775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).