(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid

C18H26N2O4 — CID 90457140

IUPAC(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C18H26N2O4/c1-12(2)10-19(11-13(3)4)16-7-6-15(8-14(5)18(21)22)9-17(16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,21,22)/b14-8+
InChIKeyDKUHOLWQJQDCPU-RIYZIHGNSA-N
MW334.42 g/mol
LogP4.20
Rot. Bonds8

About (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid (PubChem CID 90457140) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid
PubChem CID90457140
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C18H26N2O4/c1-12(2)10-19(11-13(3)4)16-7-6-15(8-14(5)18(21)22)9-17(16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,21,22)/b14-8+
InChIKeyDKUHOLWQJQDCPU-RIYZIHGNSA-N
XLogP4.20
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661522
N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 5235001
4-bromo-N-(2-methoxypropyl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171949
3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid
CID 175218800
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63462031
4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline
CID 130303137
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 63064145
4-[bis(2-methylpropyl)amino]-N-hydroxy-N'-(4-methylphenyl)-3-nitrobenzenecarboximidamide
CID 175146658
(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid
CID 103103312

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid (CID 90457140) is (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid?
The InChIKey is DKUHOLWQJQDCPU-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(2)10-19(11-13(3)4)16-7-6-15(8-14(5)18(21)22)9-17(16)20(23)24/h6-9,12-13H,10-11H2,1-5H3,(H,21,22)/b14-8+.
What are the key properties of (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid has a molecular weight of 334.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 90457140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).