N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide

C20H25N5O2 — CID 171139296

IUPACN-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1cnnc1)NCC1CCN(C(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C20H25N5O2/c26-19(10-11-24-15-22-23-16-24)21-14-18-8-12-25(13-9-18)20(27)7-6-17-4-2-1-3-5-17/h1-7,15-16,18H,8-14H2,(H,21,26)
InChIKeyZXZIIMLLTLTHEF-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.74
Rot. Bonds7

About N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide

N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide (PubChem CID 171139296) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
PubChem CID171139296
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1cnnc1)NCC1CCN(C(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C20H25N5O2/c26-19(10-11-24-15-22-23-16-24)21-14-18-8-12-25(13-9-18)20(27)7-6-17-4-2-1-3-5-17/h1-7,15-16,18H,8-14H2,(H,21,26)
InChIKeyZXZIIMLLTLTHEF-UHFFFAOYSA-N
XLogP1.74
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]piperidine-1-carboxylic acid
CID 174690173
N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide
CID 71961558
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 97038768
ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
CID 91411827
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide
CID 71806853
4-phenoxy-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]butanamide
CID 108561185
2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932919
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919519
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide (CID 171139296) is N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide is O=C(CCn1cnnc1)NCC1CCN(C(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide?
The InChIKey is ZXZIIMLLTLTHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c26-19(10-11-24-15-22-23-16-24)21-14-18-8-12-25(13-9-18)20(27)7-6-17-4-2-1-3-5-17/h1-7,15-16,18H,8-14H2,(H,21,26).
What are the key properties of N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide?
N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide has a molecular weight of 367.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 171139296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).