4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide

C20H22ClN3O5 — CID 58980869

IUPAC4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc1OCCN1CCCC1
InChIInChI=1S/C20H22ClN3O5/c1-28-19-13-15(5-7-18(19)29-11-10-23-8-2-3-9-23)22-20(25)16-6-4-14(21)12-17(16)24(26)27/h4-7,12-13H,2-3,8-11H2,1H3,(H,22,25)
InChIKeyCCYGYZQEMUYDTJ-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.98
Rot. Bonds8

About 4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide

4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide (PubChem CID 58980869) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is 4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide
PubChem CID58980869
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc1OCCN1CCCC1
InChIInChI=1S/C20H22ClN3O5/c1-28-19-13-15(5-7-18(19)29-11-10-23-8-2-3-9-23)22-20(25)16-6-4-14(21)12-17(16)24(26)27/h4-7,12-13H,2-3,8-11H2,1H3,(H,22,25)
InChIKeyCCYGYZQEMUYDTJ-UHFFFAOYSA-N
XLogP3.98
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
CID 141047368
5-chloro-N-(4-ethoxy-3-methoxyphenyl)-2-nitrobenzamide
CID 8530810
N-(5-acetamido-2-methoxyphenyl)-4-chloro-2-nitrobenzamide
CID 17424735
2-amino-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-phenylthiophene-3-carboxamide
CID 86597114
(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 44528974
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133
2-nitro-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 141275172
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-nitrobenzamide
CID 38327882
4-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-nitrobenzamide
CID 26877061
5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide
CID 91006359
N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide
CID 35366721
4,5-dichloro-N-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2-methylbenzamide
CID 142949454

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide (CID 58980869) is 4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide is COc1cc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])ccc1OCCN1CCCC1.
What is the InChIKey of 4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide?
The InChIKey is CCYGYZQEMUYDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-28-19-13-15(5-7-18(19)29-11-10-23-8-2-3-9-23)22-20(25)16-6-4-14(21)12-17(16)24(26)27/h4-7,12-13H,2-3,8-11H2,1H3,(H,22,25).
What are the key properties of 4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide?
4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide has a molecular weight of 419.87 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 58980869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).