N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine

C14H24Cl2N4O2 — CID 134920921

IUPACN-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine
SMILESCCCCN(CCCC)/C(Cl)=C(/Cl)C(=C1NCCN1)[N+](=O)[O-]
InChIInChI=1S/C14H24Cl2N4O2/c1-3-5-9-19(10-6-4-2)13(16)11(15)12(20(21)22)14-17-7-8-18-14/h17-18H,3-10H2,1-2H3/b13-11+
InChIKeyHFLLGNQNDWUFIJ-ACCUITESSA-N
MW351.28 g/mol
LogP3.17
Rot. Bonds9

About N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine

N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine (PubChem CID 134920921) has the molecular formula C14H24Cl2N4O2 and a molecular weight of 351.28 g/mol. Its IUPAC name is N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine
PubChem CID134920921
Molecular FormulaC14H24Cl2N4O2
Molecular Weight351.28 g/mol
Exact Mass350.13
IUPAC NameN-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine
SMILESCCCCN(CCCC)/C(Cl)=C(/Cl)C(=C1NCCN1)[N+](=O)[O-]
InChIInChI=1S/C14H24Cl2N4O2/c1-3-5-9-19(10-6-4-2)13(16)11(15)12(20(21)22)14-17-7-8-18-14/h17-18H,3-10H2,1-2H3/b13-11+
InChIKeyHFLLGNQNDWUFIJ-ACCUITESSA-N
XLogP3.17
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine?
The IUPAC name of N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine (CID 134920921) is N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine is CCCCN(CCCC)/C(Cl)=C(/Cl)C(=C1NCCN1)[N+](=O)[O-].
What is the InChIKey of N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine?
The InChIKey is HFLLGNQNDWUFIJ-ACCUITESSA-N. The full InChI is InChI=1S/C14H24Cl2N4O2/c1-3-5-9-19(10-6-4-2)13(16)11(15)12(20(21)22)14-17-7-8-18-14/h17-18H,3-10H2,1-2H3/b13-11+.
What are the key properties of N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine?
N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine has a molecular weight of 351.28 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(Z)-1,2-dichloro-3-imidazolidin-2-ylidene-3-nitroprop-1-enyl]butan-1-amine is sourced from PubChem (CID 134920921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).