N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide

C21H24Cl2N2O — CID 4162172

IUPACN-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(NN=CC1C(c2ccccc2)C1(Cl)Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24Cl2N2O/c22-21(23)17(18(21)16-4-2-1-3-5-16)12-24-25-19(26)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15,17-18H,6-11H2,(H,25,26)
InChIKeyGAYPBUINOVKSHD-UHFFFAOYSA-N
MW391.34 g/mol
LogP4.89
Rot. Bonds4

About N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide

N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide (PubChem CID 4162172) has the molecular formula C21H24Cl2N2O and a molecular weight of 391.34 g/mol. Its IUPAC name is N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide
PubChem CID4162172
Molecular FormulaC21H24Cl2N2O
Molecular Weight391.34 g/mol
Exact Mass390.13
IUPAC NameN-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide
SMILESO=C(NN=CC1C(c2ccccc2)C1(Cl)Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24Cl2N2O/c22-21(23)17(18(21)16-4-2-1-3-5-16)12-24-25-19(26)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15,17-18H,6-11H2,(H,25,26)
InChIKeyGAYPBUINOVKSHD-UHFFFAOYSA-N
XLogP4.89
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide (CID 4162172) is N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide is O=C(NN=CC1C(c2ccccc2)C1(Cl)Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide?
The InChIKey is GAYPBUINOVKSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O/c22-21(23)17(18(21)16-4-2-1-3-5-16)12-24-25-19(26)20-9-13-6-14(10-20)8-15(7-13)11-20/h1-5,12-15,17-18H,6-11H2,(H,25,26).
What are the key properties of N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide?
N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide has a molecular weight of 391.34 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dichloro-3-phenylcyclopropyl)methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 4162172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).