N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

C22H19N3O5 — CID 3436539

IUPACN-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNC(=O)C2CC2c2ccccc2)o1
InChIInChI=1S/C22H19N3O5/c1-29-21-11-15(25(27)28)7-9-17(21)20-10-8-16(30-20)13-23-24-22(26)19-12-18(19)14-5-3-2-4-6-14/h2-11,13,18-19H,12H2,1H3,(H,24,26)
InChIKeyWAIUEEHMPKWNDI-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.12
Rot. Bonds7

About N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 3436539) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID3436539
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNC(=O)C2CC2c2ccccc2)o1
InChIInChI=1S/C22H19N3O5/c1-29-21-11-15(25(27)28)7-9-17(21)20-10-8-16(30-20)13-23-24-22(26)19-12-18(19)14-5-3-2-4-6-14/h2-11,13,18-19H,12H2,1H3,(H,24,26)
InChIKeyWAIUEEHMPKWNDI-UHFFFAOYSA-N
XLogP4.12
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.12
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

N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 886623
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930
2-amino-N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 75123915
tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
CID 6883311
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 41290526
trans-(1R,2R)-N-(2-methoxy-4-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 7409539
cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6944937
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364062
trans-(1S,2S)-N-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6587763
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147688

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 3436539) is N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNC(=O)C2CC2c2ccccc2)o1.
What is the InChIKey of N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is WAIUEEHMPKWNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-29-21-11-15(25(27)28)7-9-17(21)20-10-8-16(30-20)13-23-24-22(26)19-12-18(19)14-5-3-2-4-6-14/h2-11,13,18-19H,12H2,1H3,(H,24,26).
What are the key properties of N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 3436539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).