(E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one

C22H25N3O4 — CID 35272863

IUPAC(E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(CN2CCCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-29-20-10-7-18(8-11-20)17-23-13-4-14-24(16-15-23)22(26)12-9-19-5-2-3-6-21(19)25(27)28/h2-3,5-12H,4,13-17H2,1H3/b12-9+
InChIKeyBMEZIBRLFMICHN-FMIVXFBMSA-N
MW395.46 g/mol
LogP3.35
Rot. Bonds6

About (E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 35272863) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID35272863
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(CN2CCCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-29-20-10-7-18(8-11-20)17-23-13-4-14-24(16-15-23)22(26)12-9-19-5-2-3-6-21(19)25(27)28/h2-3,5-12H,4,13-17H2,1H3/b12-9+
InChIKeyBMEZIBRLFMICHN-FMIVXFBMSA-N
XLogP3.35
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
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

(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 46524510
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202824
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 24620119
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55526801
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 35273101
(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (CID 35272863) is (E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is COc1ccc(CN2CCCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of (E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is BMEZIBRLFMICHN-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-29-20-10-7-18(8-11-20)17-23-13-4-14-24(16-15-23)22(26)12-9-19-5-2-3-6-21(19)25(27)28/h2-3,5-12H,4,13-17H2,1H3/b12-9+.
What are the key properties of (E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 395.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 35272863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).