(E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C22H26N2O4 — CID 133186119

IUPAC(E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1cc(C)c(C(C)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1C(C)C
InChIInChI=1S/C22H26N2O4/c1-14(2)19-13-20(15(3)12-21(19)28-5)16(4)23-22(25)11-8-17-6-9-18(10-7-17)24(26)27/h6-14,16H,1-5H3,(H,23,25)/b11-8+
InChIKeyBMICWCPFUQRWML-DHZHZOJOSA-N
MW382.46 g/mol
LogP4.93
Rot. Bonds7

About (E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 133186119) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID133186119
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1cc(C)c(C(C)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1C(C)C
InChIInChI=1S/C22H26N2O4/c1-14(2)19-13-20(15(3)12-21(19)28-5)16(4)23-22(25)11-8-17-6-9-18(10-7-17)24(26)27/h6-14,16H,1-5H3,(H,23,25)/b11-8+
InChIKeyBMICWCPFUQRWML-DHZHZOJOSA-N
XLogP4.93
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26442165
(E)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 100701224
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 71724449
(3-methyl-4-propan-2-ylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7927196
(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
CID 114419006
(E)-3-(4-fluorophenyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide
CID 133217649
4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide
CID 133186114
(E)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 38018786
(E)-3-(2,6-dimethoxyphenyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]prop-2-enamide
CID 43906876
(E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-methylphenyl)ethyl]prop-2-enamide
CID 51149237
(2S)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 125085219
(E)-N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90598018

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 133186119) is (E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is COc1cc(C)c(C(C)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1C(C)C.
What is the InChIKey of (E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is BMICWCPFUQRWML-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(2)19-13-20(15(3)12-21(19)28-5)16(4)23-22(25)11-8-17-6-9-18(10-7-17)24(26)27/h6-14,16H,1-5H3,(H,23,25)/b11-8+.
What are the key properties of (E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 382.46 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 133186119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).