N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide

C18H24N2O3 — CID 72687651

IUPACN-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCCC(C)C(C)N(C(=O)C=Cc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C18H24N2O3/c1-4-13(2)14(3)19(16-10-11-16)18(21)12-9-15-7-5-6-8-17(15)20(22)23/h5-9,12-14,16H,4,10-11H2,1-3H3
InChIKeyLCFJFRFYMWDFHO-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.03
Rot. Bonds7

About N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide

N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 72687651) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID72687651
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCCC(C)C(C)N(C(=O)C=Cc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C18H24N2O3/c1-4-13(2)14(3)19(16-10-11-16)18(21)12-9-15-7-5-6-8-17(15)20(22)23/h5-9,12-14,16H,4,10-11H2,1-3H3
InChIKeyLCFJFRFYMWDFHO-UHFFFAOYSA-N
XLogP4.03
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclohexyl-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 18102009
(E)-N-cyclobutyl-N-(2-hydroxyethyl)-3-(2-nitrophenyl)prop-2-enamide
CID 102684933
N-cyclopropyl-3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 71882748
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 33078421
N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide
CID 76994737
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 115771758
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide (CID 72687651) is N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide is CCC(C)C(C)N(C(=O)C=Cc1ccccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is LCFJFRFYMWDFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-13(2)14(3)19(16-10-11-16)18(21)12-9-15-7-5-6-8-17(15)20(22)23/h5-9,12-14,16H,4,10-11H2,1-3H3.
What are the key properties of N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 316.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 72687651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).