N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide

C23H25N3O5 — CID 76878728

IUPACN-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCOc1ccccc1CC(=O)N1CCC(NC(=O)C=Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H25N3O5/c1-31-21-9-5-3-7-18(21)16-23(28)25-14-12-19(13-15-25)24-22(27)11-10-17-6-2-4-8-20(17)26(29)30/h2-11,19H,12-16H2,1H3,(H,24,27)
InChIKeyBUSWZZJJBOUSQR-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.97
Rot. Bonds7

About N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide

N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 76878728) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID76878728
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC NameN-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCOc1ccccc1CC(=O)N1CCC(NC(=O)C=Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H25N3O5/c1-31-21-9-5-3-7-18(21)16-23(28)25-14-12-19(13-15-25)24-22(27)11-10-17-6-2-4-8-20(17)26(29)30/h2-11,19H,12-16H2,1H3,(H,24,27)
InChIKeyBUSWZZJJBOUSQR-UHFFFAOYSA-N
XLogP2.97
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone
CID 133447440
(E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 108922386
ethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542203
(E)-N-(4-hydroxycyclohexyl)-3-(2-nitrophenyl)prop-2-enamide
CID 43389284
(2S)-2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]propanamide
CID 119312121
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]butanamide
CID 52605797
(E)-3-(2-methoxyphenyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enamide
CID 108933036
ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
CID 39028814
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
(2S)-2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-methylbutanamide;hydrochloride
CID 119312142
2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-2-(4-methylphenyl)acetamide
CID 120668110
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenylbenzamide
CID 52820081

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide (CID 76878728) is N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide is COc1ccccc1CC(=O)N1CCC(NC(=O)C=Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is BUSWZZJJBOUSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-31-21-9-5-3-7-18(21)16-23(28)25-14-12-19(13-15-25)24-22(27)11-10-17-6-2-4-8-20(17)26(29)30/h2-11,19H,12-16H2,1H3,(H,24,27).
What are the key properties of N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide?
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 423.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 76878728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).