(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C29H31N3O2 — CID 17111640

IUPAC(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H31N3O2/c1-22(2)24-11-8-23(9-12-24)10-17-28(33)30-26-13-15-27(16-14-26)31-18-20-32(21-19-31)29(34)25-6-4-3-5-7-25/h3-17,22H,18-21H2,1-2H3,(H,30,33)/b17-10+
InChIKeyFTUNQIKCIHUGKS-LICLKQGHSA-N
MW453.59 g/mol
LogP5.42
Rot. Bonds6

About (E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 17111640) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID17111640
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H31N3O2/c1-22(2)24-11-8-23(9-12-24)10-17-28(33)30-26-13-15-27(16-14-26)31-18-20-32(21-19-31)29(34)25-6-4-3-5-7-25/h3-17,22H,18-21H2,1-2H3,(H,30,33)/b17-10+
InChIKeyFTUNQIKCIHUGKS-LICLKQGHSA-N
XLogP5.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 51985354
(E)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1491042
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 806937
(E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17317826
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4544860
(E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050019
4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 24948679
3-(4-chlorophenyl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 3484854
(E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 21169351
2-(4-benzoylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 18085911
(E)-3-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 84552409
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 17111640) is (E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of (E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is FTUNQIKCIHUGKS-LICLKQGHSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-22(2)24-11-8-23(9-12-24)10-17-28(33)30-26-13-15-27(16-14-26)31-18-20-32(21-19-31)29(34)25-6-4-3-5-7-25/h3-17,22H,18-21H2,1-2H3,(H,30,33)/b17-10+.
What are the key properties of (E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 453.59 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 17111640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).