N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide

C20H29N3O3 — CID 54506594

IUPACN-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC1CCC(N(CCN(C)C)C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H29N3O3/c1-16-7-10-18(11-8-16)22(14-13-21(2)3)20(24)12-9-17-5-4-6-19(15-17)23(25)26/h4-6,9,12,15-16,18H,7-8,10-11,13-14H2,1-3H3
InChIKeyYGDOMHBCBHADMS-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.58
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide

N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 54506594) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID54506594
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC1CCC(N(CCN(C)C)C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H29N3O3/c1-16-7-10-18(11-8-16)22(14-13-21(2)3)20(24)12-9-17-5-4-6-19(15-17)23(25)26/h4-6,9,12,15-16,18H,7-8,10-11,13-14H2,1-3H3
InChIKeyYGDOMHBCBHADMS-UHFFFAOYSA-N
XLogP3.58
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
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-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78837590
(E)-3-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004625
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004615
[2-acetyloxy-4-[(E)-3-[2-(dimethylamino)ethyl-(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl] acetate
CID 19004583
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 72687167
(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5415778
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2568118
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55725992
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493674
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493697

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide (CID 54506594) is N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide is CC1CCC(N(CCN(C)C)C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is YGDOMHBCBHADMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-16-7-10-18(11-8-16)22(14-13-21(2)3)20(24)12-9-17-5-4-6-19(15-17)23(25)26/h4-6,9,12,15-16,18H,7-8,10-11,13-14H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide?
N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 359.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 54506594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).