N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide

C20H26N2O4 — CID 143125532

IUPACN-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCOc1cc(/C=C/C(=O)N2CC3COCC(C3)C2)c(NC(C)=O)cc1C
InChIInChI=1S/C20H26N2O4/c1-13-6-18(21-14(2)23)17(8-19(13)25-3)4-5-20(24)22-9-15-7-16(10-22)12-26-11-15/h4-6,8,15-16H,7,9-12H2,1-3H3,(H,21,23)/b5-4+
InChIKeyZTIPDQOGOUTXOZ-SNAWJCMRSA-N
MW358.44 g/mol
LogP2.47
Rot. Bonds4

About N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 143125532) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID143125532
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC NameN-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCOc1cc(/C=C/C(=O)N2CC3COCC(C3)C2)c(NC(C)=O)cc1C
InChIInChI=1S/C20H26N2O4/c1-13-6-18(21-14(2)23)17(8-19(13)25-3)4-5-20(24)22-9-15-7-16(10-22)12-26-11-15/h4-6,8,15-16H,7,9-12H2,1-3H3,(H,21,23)/b5-4+
InChIKeyZTIPDQOGOUTXOZ-SNAWJCMRSA-N
XLogP2.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.47
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

N-[5-chloro-2-[(E)-3-[(1S,5R)-7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
CID 58946713
(E)-3-(2-acetamido-4-chloro-5-methoxyphenyl)prop-2-enoic acid;N-[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
CID 159934169
(E)-1-(2,6-dimethylmorpholin-4-yl)-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 51218594
(E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid
CID 143125491
N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
CID 140518755
methyl (E)-3-(2-formyl-4-methoxy-5-methylphenyl)prop-2-enoate
CID 59639436
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
CID 58946836
(E)-3-(2-amino-4-chloro-5-methoxyphenyl)-1-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one;[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]urea
CID 157276496
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
(E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 7831061
N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]morpholine-4-carboxamide
CID 58683753

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide (CID 143125532) is N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide is COc1cc(/C=C/C(=O)N2CC3COCC(C3)C2)c(NC(C)=O)cc1C.
What is the InChIKey of N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is ZTIPDQOGOUTXOZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-6-18(21-14(2)23)17(8-19(13)25-3)4-5-20(24)22-9-15-7-16(10-22)12-26-11-15/h4-6,8,15-16H,7,9-12H2,1-3H3,(H,21,23)/b5-4+.
What are the key properties of N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 358.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-5-methyl-2-[(E)-3-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 143125532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).