N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C22H30N4O — CID 76869053

IUPACN-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCC1CCCN(C(C)(C)CNC(=O)C=Cc2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C22H30N4O/c1-18-8-7-13-25(15-18)22(2,3)17-23-21(27)12-11-19-14-24-26(16-19)20-9-5-4-6-10-20/h4-6,9-12,14,16,18H,7-8,13,15,17H2,1-3H3,(H,23,27)
InChIKeyHDWYTAWSNBHJQZ-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.51
Rot. Bonds6

About N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 76869053) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID76869053
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC NameN-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCC1CCCN(C(C)(C)CNC(=O)C=Cc2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C22H30N4O/c1-18-8-7-13-25(15-18)22(2,3)17-23-21(27)12-11-19-14-24-26(16-19)20-9-5-4-6-10-20/h4-6,9-12,14,16,18H,7-8,13,15,17H2,1-3H3,(H,23,27)
InChIKeyHDWYTAWSNBHJQZ-UHFFFAOYSA-N
XLogP3.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]prop-2-enamide
CID 60568930
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505
N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111463582
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
3-hydroxy-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-phenylbutanamide
CID 110025007
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111460494
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
(E)-3-(1-phenylpyrazol-4-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 42923712
(E)-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 42891904
methyl 1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 46520052
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-2-oxoacetamide
CID 60568559

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 76869053) is N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CC1CCCN(C(C)(C)CNC(=O)C=Cc2cnn(-c3ccccc3)c2)C1.
What is the InChIKey of N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is HDWYTAWSNBHJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-18-8-7-13-25(15-18)22(2,3)17-23-21(27)12-11-19-14-24-26(16-19)20-9-5-4-6-10-20/h4-6,9-12,14,16,18H,7-8,13,15,17H2,1-3H3,(H,23,27).
What are the key properties of N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 366.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 76869053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).