N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide

C21H28N2O3 — CID 42119464

IUPACN-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide
SMILESCOc1ccc(/C=C/C(=O)N2CCC[C@H](CCC(=O)NC3CC3)C2)cc1
InChIInChI=1S/C21H28N2O3/c1-26-19-10-4-16(5-11-19)7-13-21(25)23-14-2-3-17(15-23)6-12-20(24)22-18-8-9-18/h4-5,7,10-11,13,17-18H,2-3,6,8-9,12,14-15H2,1H3,(H,22,24)/b13-7+/t17-/m1/s1
InChIKeyIYIUOHKBSQHYIJ-SDSFWRRZSA-N
MW356.47 g/mol
LogP3.01
Rot. Bonds7

About N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide

N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide (PubChem CID 42119464) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide
PubChem CID42119464
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide
SMILESCOc1ccc(/C=C/C(=O)N2CCC[C@H](CCC(=O)NC3CC3)C2)cc1
InChIInChI=1S/C21H28N2O3/c1-26-19-10-4-16(5-11-19)7-13-21(25)23-14-2-3-17(15-23)6-12-20(24)22-18-8-9-18/h4-5,7,10-11,13,17-18H,2-3,6,8-9,12,14-15H2,1H3,(H,22,24)/b13-7+/t17-/m1/s1
InChIKeyIYIUOHKBSQHYIJ-SDSFWRRZSA-N
XLogP3.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.01
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-cyclopropyl-3-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide
CID 42119469
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
N-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 45222892
N-cyclopropyl-3-[(3S)-1-(4-propan-2-yloxybenzoyl)piperidin-3-yl]propanamide
CID 42308218
methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate
CID 75396811
N-cyclopropyl-3-[1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 45235322
tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916837
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126784591

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide?
The IUPAC name of N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide (CID 42119464) is N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide?
The canonical SMILES for N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide is COc1ccc(/C=C/C(=O)N2CCC[C@H](CCC(=O)NC3CC3)C2)cc1.
What is the InChIKey of N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide?
The InChIKey is IYIUOHKBSQHYIJ-SDSFWRRZSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-26-19-10-4-16(5-11-19)7-13-21(25)23-14-2-3-17(15-23)6-12-20(24)22-18-8-9-18/h4-5,7,10-11,13,17-18H,2-3,6,8-9,12,14-15H2,1H3,(H,22,24)/b13-7+/t17-/m1/s1.
What are the key properties of N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide?
N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide has a molecular weight of 356.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 42119464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).