N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide

C22H24ClN3O2 — CID 166412269

IUPACN-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCN(Cc3ccc(Cl)cc3C)CC2)c1
InChIInChI=1S/C22H24ClN3O2/c1-3-21(27)24-20-6-4-5-17(14-20)22(28)26-11-9-25(10-12-26)15-18-7-8-19(23)13-16(18)2/h3-8,13-14H,1,9-12,15H2,2H3,(H,24,27)
InChIKeyMGGVOHYDAHVVEI-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.73
Rot. Bonds5

About N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide

N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166412269) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166412269
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC NameN-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCN(Cc3ccc(Cl)cc3C)CC2)c1
InChIInChI=1S/C22H24ClN3O2/c1-3-21(27)24-20-6-4-5-17(14-20)22(28)26-11-9-25(10-12-26)15-18-7-8-19(23)13-16(18)2/h3-8,13-14H,1,9-12,15H2,2H3,(H,24,27)
InChIKeyMGGVOHYDAHVVEI-UHFFFAOYSA-N
XLogP3.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412079
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
2,2-dimethyl-N-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]propanamide
CID 30535421
N-[3-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]propanamide
CID 55830115
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
N-[3-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408784
N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166407190
N-[3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 30476118
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
N-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 82354357
N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 37079087

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide (CID 166412269) is N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2CCN(Cc3ccc(Cl)cc3C)CC2)c1.
What is the InChIKey of N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is MGGVOHYDAHVVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-3-21(27)24-20-6-4-5-17(14-20)22(28)26-11-9-25(10-12-26)15-18-7-8-19(23)13-16(18)2/h3-8,13-14H,1,9-12,15H2,2H3,(H,24,27).
What are the key properties of N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 397.91 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166412269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).