3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

C24H34ClN3O2 — CID 45238368

IUPAC3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
SMILESCN1CCC(N(C)C(=O)CCC2CCCN(C(=O)/C=C/c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C24H34ClN3O2/c1-26-16-13-22(14-17-26)27(2)23(29)11-8-20-4-3-15-28(18-20)24(30)12-7-19-5-9-21(25)10-6-19/h5-7,9-10,12,20,22H,3-4,8,11,13-18H2,1-2H3/b12-7+
InChIKeyUOYZKYSEIQQECX-KPKJPENVSA-N
MW432.01 g/mol
LogP3.92
Rot. Bonds6

About 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide (PubChem CID 45238368) has the molecular formula C24H34ClN3O2 and a molecular weight of 432.01 g/mol. Its IUPAC name is 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
PubChem CID45238368
Molecular FormulaC24H34ClN3O2
Molecular Weight432.01 g/mol
Exact Mass431.23
IUPAC Name3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
SMILESCN1CCC(N(C)C(=O)CCC2CCCN(C(=O)/C=C/c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C24H34ClN3O2/c1-26-16-13-22(14-17-26)27(2)23(29)11-8-20-4-3-15-28(18-20)24(30)12-7-19-5-9-21(25)10-6-19/h5-7,9-10,12,20,22H,3-4,8,11,13-18H2,1-2H3/b12-7+
InChIKeyUOYZKYSEIQQECX-KPKJPENVSA-N
XLogP3.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.01
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-(4-oxo-4-phenylbutanoyl)piperidin-3-yl]propanamide
CID 45168903
[(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 95763389
N-methyl-N-(1-methylpiperidin-4-yl)-3-[(3S)-1-(5-phenylpentanoyl)piperidin-3-yl]propanamide
CID 42378388
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109
3-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 45192669
N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl]propanamide
CID 45247849
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide?
The IUPAC name of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide (CID 45238368) is 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide.
What is the SMILES notation for 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide?
The canonical SMILES for 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide is CN1CCC(N(C)C(=O)CCC2CCCN(C(=O)/C=C/c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide?
The InChIKey is UOYZKYSEIQQECX-KPKJPENVSA-N. The full InChI is InChI=1S/C24H34ClN3O2/c1-26-16-13-22(14-17-26)27(2)23(29)11-8-20-4-3-15-28(18-20)24(30)12-7-19-5-9-21(25)10-6-19/h5-7,9-10,12,20,22H,3-4,8,11,13-18H2,1-2H3/b12-7+.
What are the key properties of 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide?
3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 432.01 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 45238368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).