(E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide

C23H29N3O4 — CID 19363502

IUPAC(E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
SMILESCCCCCNc1cc(/C=C/C(=O)NCCc2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C23H29N3O4/c1-3-4-5-15-24-21-17-19(8-12-22(21)30-2)9-13-23(27)25-16-14-18-6-10-20(11-7-18)26(28)29/h6-13,17,24H,3-5,14-16H2,1-2H3,(H,25,27)/b13-9+
InChIKeyHBCKFZUGIUHDPY-UKTHLTGXSA-N
MW411.50 g/mol
LogP4.58
Rot. Bonds12

About (E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide

(E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide (PubChem CID 19363502) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
PubChem CID19363502
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
SMILESCCCCCNc1cc(/C=C/C(=O)NCCc2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C23H29N3O4/c1-3-4-5-15-24-21-17-19(8-12-22(21)30-2)9-13-23(27)25-16-14-18-6-10-20(11-7-18)26(28)29/h6-13,17,24H,3-5,14-16H2,1-2H3,(H,25,27)/b13-9+
InChIKeyHBCKFZUGIUHDPY-UKTHLTGXSA-N
XLogP4.58
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-(4-methoxy-3-pentylsulfanylphenyl)-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide
CID 54498310
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 76858235
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide
CID 54554970
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
N-(2-butoxy-5-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76861901

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide (CID 19363502) is (E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide is CCCCCNc1cc(/C=C/C(=O)NCCc2ccc([N+](=O)[O-])cc2)ccc1OC.
What is the InChIKey of (E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide?
The InChIKey is HBCKFZUGIUHDPY-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-4-5-15-24-21-17-19(8-12-22(21)30-2)9-13-23(27)25-16-14-18-6-10-20(11-7-18)26(28)29/h6-13,17,24H,3-5,14-16H2,1-2H3,(H,25,27)/b13-9+.
What are the key properties of (E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide?
(E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide has a molecular weight of 411.50 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(pentylamino)phenyl]-N-[2-(4-nitrophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 19363502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).