N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C22H24N2O4 — CID 100535900

IUPACN-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C22H24N2O4/c1-27-17-8-6-15(7-9-17)21(25)24-20(13-18-3-2-10-28-18)22(26)23-19-12-14-4-5-16(19)11-14/h2-3,6-10,13-14,16,19H,4-5,11-12H2,1H3,(H,23,26)(H,24,25)/b20-13-/t14-,16-,19+/m1/s1
InChIKeyPUTJJTZBOFLOEH-NYMSWMIGSA-N
MW380.44 g/mol
LogP3.36
Rot. Bonds6

About N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 100535900) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID100535900
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C22H24N2O4/c1-27-17-8-6-15(7-9-17)21(25)24-20(13-18-3-2-10-28-18)22(26)23-19-12-14-4-5-16(19)11-14/h2-3,6-10,13-14,16,19H,4-5,11-12H2,1H3,(H,23,26)(H,24,25)/b20-13-/t14-,16-,19+/m1/s1
InChIKeyPUTJJTZBOFLOEH-NYMSWMIGSA-N
XLogP3.36
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 125053758
N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 125052901
N-[(Z)-3-(2-bicyclo[2.2.1]heptanylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 133224844
methyl (E)-3-(furan-2-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoate
CID 10357490
N-[(Z)-1-(furan-2-yl)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100587585
N-[(Z)-1-(furan-2-yl)-3-(naphthalen-2-ylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100753628
N-[(E)-1-(furan-2-yl)-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-en-2-yl]-4-methoxybenzamide
CID 7378501
N-[(Z)-1-(furan-2-yl)-3-[4-(1-methylpiperidin-4-yl)oxyanilino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100757408
N-[(Z)-3-[2-(4-chlorophenoxy)ethylamino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100545825
N-[(Z)-1-(furan-2-yl)-3-[[(1R)-3-methyl-1-phenylbutyl]amino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100750495
(E)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 11900104
N-[(Z)-1-(furan-2-yl)-3-[1-(2-methoxyphenoxy)propan-2-ylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 133160007

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 100535900) is N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is PUTJJTZBOFLOEH-NYMSWMIGSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-17-8-6-15(7-9-17)21(25)24-20(13-18-3-2-10-28-18)22(26)23-19-12-14-4-5-16(19)11-14/h2-3,6-10,13-14,16,19H,4-5,11-12H2,1H3,(H,23,26)(H,24,25)/b20-13-/t14-,16-,19+/m1/s1.
What are the key properties of N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 380.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 100535900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).