N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide

C27H34ClN3O3 — CID 19099503

IUPACN-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide
SMILESC=CC(=O)N(CCOC(C)C)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H34ClN3O3/c1-4-26(32)31(19-20-34-21(2)3)25-11-7-23(8-12-25)27(33)30-17-15-29(16-18-30)14-13-22-5-9-24(28)10-6-22/h4-12,21H,1,13-20H2,2-3H3
InChIKeyFNYDFWBEMYMGTM-UHFFFAOYSA-N
MW484.04 g/mol
LogP4.28
Rot. Bonds10

About N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide

N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide (PubChem CID 19099503) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide
PubChem CID19099503
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC NameN-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide
SMILESC=CC(=O)N(CCOC(C)C)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H34ClN3O3/c1-4-26(32)31(19-20-34-21(2)3)25-11-7-23(8-12-25)27(33)30-17-15-29(16-18-30)14-13-22-5-9-24(28)10-6-22/h4-12,21H,1,13-20H2,2-3H3
InChIKeyFNYDFWBEMYMGTM-UHFFFAOYSA-N
XLogP4.28
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate
CID 18658390
(2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoic acid;trihydrate;hydrochloride
CID 67782775
2-amino-5-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3,3-dimethyl-5-oxo-4-sulfanylpentanoic acid
CID 54534795
methyl 2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate;trihydrate;dihydrochloride
CID 67782480
2-amino-3-[1-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid;trihydrate;hydrochloride
CID 173341029
2-[N-(2-chloroacetyl)-4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]anilino]ethyl 2-chloroacetate
CID 18946381
(4-aminophenyl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 18946357
(4-chlorophenyl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 21275348
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone;hydrochloride
CID 21275301
N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]pentanamide
CID 67912324

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide?
The IUPAC name of N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide (CID 19099503) is N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide.
What is the SMILES notation for N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide?
The canonical SMILES for N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide is C=CC(=O)N(CCOC(C)C)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide?
The InChIKey is FNYDFWBEMYMGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-4-26(32)31(19-20-34-21(2)3)25-11-7-23(8-12-25)27(33)30-17-15-29(16-18-30)14-13-22-5-9-24(28)10-6-22/h4-12,21H,1,13-20H2,2-3H3.
What are the key properties of N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide?
N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide has a molecular weight of 484.04 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide is sourced from PubChem (CID 19099503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).