N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide

C16H21N3O3 — CID 72687167

IUPACN-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN(CCNC(=O)C=Cc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C16H21N3O3/c1-2-18(14-7-8-14)11-10-17-16(20)9-6-13-4-3-5-15(12-13)19(21)22/h3-6,9,12,14H,2,7-8,10-11H2,1H3,(H,17,20)
InChIKeyHEHBOFGQKDYCQY-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.21
Rot. Bonds8

About N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide

N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 72687167) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID72687167
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCN(CCNC(=O)C=Cc1cccc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C16H21N3O3/c1-2-18(14-7-8-14)11-10-17-16(20)9-6-13-4-3-5-15(12-13)19(21)22/h3-6,9,12,14H,2,7-8,10-11H2,1H3,(H,17,20)
InChIKeyHEHBOFGQKDYCQY-UHFFFAOYSA-N
XLogP2.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.21
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

(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54506594
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
(Z)-N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2287879

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide (CID 72687167) is N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide is CCN(CCNC(=O)C=Cc1cccc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is HEHBOFGQKDYCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-18(14-7-8-14)11-10-17-16(20)9-6-13-4-3-5-15(12-13)19(21)22/h3-6,9,12,14H,2,7-8,10-11H2,1H3,(H,17,20).
What are the key properties of N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide?
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 303.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 72687167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).