N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide

C19H19ClN4O4 — CID 3702903

IUPACN-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)NN=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H19ClN4O4/c20-17-11-15(24(26)27)5-8-18(17)28-16-6-3-14(4-7-16)12-21-22-19(25)13-23-9-1-2-10-23/h3-8,11-12H,1-2,9-10,13H2,(H,22,25)
InChIKeyZFMOCZWNDDLMAL-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.59
Rot. Bonds7

About N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide

N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide (PubChem CID 3702903) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide
PubChem CID3702903
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC NameN-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)NN=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H19ClN4O4/c20-17-11-15(24(26)27)5-8-18(17)28-16-6-3-14(4-7-16)12-21-22-19(25)13-23-9-1-2-10-23/h3-8,11-12H,1-2,9-10,13H2,(H,22,25)
InChIKeyZFMOCZWNDDLMAL-UHFFFAOYSA-N
XLogP3.59
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

2-(azepan-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 786188
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 135726770
azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone
CID 1313575
N-[(4-methylphenyl)methylideneamino]-2-piperidin-1-ylacetamide
CID 682337
2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
CID 126352231
N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126361155
2-(azepan-1-yl)-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 786204
2-(2,4-dimethylphenyl)-N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
CID 99944561
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126001819
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 6885934

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide (CID 3702903) is N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)NN=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide?
The InChIKey is ZFMOCZWNDDLMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c20-17-11-15(24(26)27)5-8-18(17)28-16-6-3-14(4-7-16)12-21-22-19(25)13-23-9-1-2-10-23/h3-8,11-12H,1-2,9-10,13H2,(H,22,25).
What are the key properties of N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide?
N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide has a molecular weight of 402.84 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 3702903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).