(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

C21H22N2O5 — CID 33078421

IUPAC(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(CN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C2CC2)c1
InChIInChI=1S/C21H22N2O5/c1-27-18-10-11-20(28-2)16(13-18)14-22(17-8-9-17)21(24)12-7-15-5-3-4-6-19(15)23(25)26/h3-7,10-13,17H,8-9,14H2,1-2H3/b12-7+
InChIKeyDKJZGWFXCHNSBM-KPKJPENVSA-N
MW382.42 g/mol
LogP3.82
Rot. Bonds8

About (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 33078421) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID33078421
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(CN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C2CC2)c1
InChIInChI=1S/C21H22N2O5/c1-27-18-10-11-20(28-2)16(13-18)14-22(17-8-9-17)21(24)12-7-15-5-3-4-6-19(15)23(25)26/h3-7,10-13,17H,8-9,14H2,1-2H3/b12-7+
InChIKeyDKJZGWFXCHNSBM-KPKJPENVSA-N
XLogP3.82
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.82
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)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 18198598
(E)-N-cyclobutyl-N-(2-hydroxyethyl)-3-(2-nitrophenyl)prop-2-enamide
CID 102684933
(E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 33080925
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 33080396
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
CID 76859394
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-nitrobenzamide
CID 33078016
(E)-N-cyclohexyl-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 18102009
N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 72687651
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]naphthalene-2-carboxamide
CID 33078186
(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561012

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (CID 33078421) is (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is COc1ccc(OC)c(CN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])C2CC2)c1.
What is the InChIKey of (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is DKJZGWFXCHNSBM-KPKJPENVSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-18-10-11-20(28-2)16(13-18)14-22(17-8-9-17)21(24)12-7-15-5-3-4-6-19(15)23(25)26/h3-7,10-13,17H,8-9,14H2,1-2H3/b12-7+.
What are the key properties of (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 382.42 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 33078421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).