N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine

C18H16N4O3 — CID 21208953

IUPACN-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
SMILESCc1cc(-c2ccc(/C=N/Nc3ccncc3)o2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C18H16N4O3/c1-12-9-14(10-17(13(12)2)22(23)24)18-4-3-16(25-18)11-20-21-15-5-7-19-8-6-15/h3-11H,1-2H3,(H,19,21)/b20-11+
InChIKeyNTLKLYGMEUXEEO-RGVLZGJSSA-N
MW336.35 g/mol
LogP4.31
Rot. Bonds5

About N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine

N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine (PubChem CID 21208953) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine.

Molecular Properties

Compound NameN-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
PubChem CID21208953
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
SMILESCc1cc(-c2ccc(/C=N/Nc3ccncc3)o2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C18H16N4O3/c1-12-9-14(10-17(13(12)2)22(23)24)18-4-3-16(25-18)11-20-21-15-5-7-19-8-6-15/h3-11H,1-2H3,(H,19,21)/b20-11+
InChIKeyNTLKLYGMEUXEEO-RGVLZGJSSA-N
XLogP4.31
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.31
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-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21229319
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208899
N-[(Z)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6109411
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208900
N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208907
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 5497492
4-iodo-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 11840307
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 5339495
2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide
CID 958116
1-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1209484
4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 3331833

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine?
The IUPAC name of N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine (CID 21208953) is N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine.
What is the SMILES notation for N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine?
The canonical SMILES for N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine is Cc1cc(-c2ccc(/C=N/Nc3ccncc3)o2)cc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine?
The InChIKey is NTLKLYGMEUXEEO-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-9-14(10-17(13(12)2)22(23)24)18-4-3-16(25-18)11-20-21-15-5-7-19-8-6-15/h3-11H,1-2H3,(H,19,21)/b20-11+.
What are the key properties of N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine?
N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine has a molecular weight of 336.35 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine is sourced from PubChem (CID 21208953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).