N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C17H18N4O3 — CID 2313614

IUPACN-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(C=NNC3=NCCCCC3)o2)cc1
InChIInChI=1S/C17H18N4O3/c22-21(23)14-7-5-13(6-8-14)16-10-9-15(24-16)12-19-20-17-4-2-1-3-11-18-17/h5-10,12H,1-4,11H2,(H,18,20)
InChIKeyVTYGIJZLWWNPBN-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.75
Rot. Bonds4

About N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2313614) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2313614
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC NameN-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(C=NNC3=NCCCCC3)o2)cc1
InChIInChI=1S/C17H18N4O3/c22-21(23)14-7-5-13(6-8-14)16-10-9-15(24-16)12-19-20-17-4-2-1-3-11-18-17/h5-10,12H,1-4,11H2,(H,18,20)
InChIKeyVTYGIJZLWWNPBN-UHFFFAOYSA-N
XLogP3.75
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.75
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

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
2,3,5,6-tetrafluoro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 4297577
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acridin-9-amine
CID 44715002
3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine
CID 3605941
2-ethyl-6-methyl-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 14956043
4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56698753
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6029132
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridine-3-carboxamide
CID 5414471
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 2860242

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2313614) is N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is O=[N+]([O-])c1ccc(-c2ccc(C=NNC3=NCCCCC3)o2)cc1.
What is the InChIKey of N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is VTYGIJZLWWNPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-21(23)14-7-5-13(6-8-14)16-10-9-15(24-16)12-19-20-17-4-2-1-3-11-18-17/h5-10,12H,1-4,11H2,(H,18,20).
What are the key properties of N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 326.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2313614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).