N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide

C15H26N4O3 — CID 54107957

IUPACN-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCCCCc1ccc(CN(C)C)o1
InChIInChI=1S/C15H26N4O3/c1-16-15(12-19(20)21)17-10-6-4-5-7-13-8-9-14(22-13)11-18(2)3/h8-9H,4-7,10-12H2,1-3H3,(H,16,17)
InChIKeyNFCDTJDHCNAEEZ-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.95
Rot. Bonds10

About N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide

N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide (PubChem CID 54107957) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide.

Molecular Properties

Compound NameN-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide
PubChem CID54107957
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC NameN-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide
SMILESC/N=C(\C[N+](=O)[O-])NCCCCCc1ccc(CN(C)C)o1
InChIInChI=1S/C15H26N4O3/c1-16-15(12-19(20)21)17-10-6-4-5-7-13-8-9-14(22-13)11-18(2)3/h8-9H,4-7,10-12H2,1-3H3,(H,16,17)
InChIKeyNFCDTJDHCNAEEZ-UHFFFAOYSA-N
XLogP1.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide?
The IUPAC name of N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide (CID 54107957) is N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide.
What is the SMILES notation for N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide?
The canonical SMILES for N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide is C/N=C(\C[N+](=O)[O-])NCCCCCc1ccc(CN(C)C)o1.
What is the InChIKey of N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide?
The InChIKey is NFCDTJDHCNAEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-16-15(12-19(20)21)17-10-6-4-5-7-13-8-9-14(22-13)11-18(2)3/h8-9H,4-7,10-12H2,1-3H3,(H,16,17).
What are the key properties of N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide?
N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide has a molecular weight of 310.40 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(dimethylamino)methyl]furan-2-yl]pentyl]-N'-methyl-2-nitroethanimidamide is sourced from PubChem (CID 54107957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).