(E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide

C19H27N3O2 — CID 9224931

IUPAC(E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
SMILESCCNC(=O)CNC(=O)/C=C/c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C19H27N3O2/c1-2-20-19(24)15-21-18(23)12-9-16-7-10-17(11-8-16)22-13-5-3-4-6-14-22/h7-12H,2-6,13-15H2,1H3,(H,20,24)(H,21,23)/b12-9+
InChIKeyIILFPCXIMGTKGO-FMIVXFBMSA-N
MW329.44 g/mol
LogP2.33
Rot. Bonds6

About (E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide

(E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 9224931) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
PubChem CID9224931
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
SMILESCCNC(=O)CNC(=O)/C=C/c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C19H27N3O2/c1-2-20-19(24)15-21-18(23)12-9-16-7-10-17(11-8-16)22-13-5-3-4-6-14-22/h7-12H,2-6,13-15H2,1H3,(H,20,24)(H,21,23)/b12-9+
InChIKeyIILFPCXIMGTKGO-FMIVXFBMSA-N
XLogP2.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[(4-piperidin-1-ylphenyl)carbamoylamino]acetamide
CID 86986680
N-ethyl-2-[(4-piperidin-1-ylphenyl)methylamino]acetamide
CID 43398950
N-ethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]acetamide
CID 43777709
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
(E)-3-[4-(azepan-1-yl)phenyl]-N'-[2-(4-fluorophenyl)acetyl]prop-2-enehydrazide
CID 9161760
N,N-diethyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 175014113
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
(E)-3-(4-ethoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 38691544
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 806937
1-(1-ethylpyrazol-4-yl)-3-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 76871051
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide (CID 9224931) is (E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide is CCNC(=O)CNC(=O)/C=C/c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of (E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
The InChIKey is IILFPCXIMGTKGO-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-20-19(24)15-21-18(23)12-9-16-7-10-17(11-8-16)22-13-5-3-4-6-14-22/h7-12H,2-6,13-15H2,1H3,(H,20,24)(H,21,23)/b12-9+.
What are the key properties of (E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide?
(E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 329.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 9224931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).