(1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide

C25H20N2O — CID 40553633

IUPAC(1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1c2ccccc2cc2ccccc12)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H20N2O/c28-25(23-15-22(23)17-8-2-1-3-9-17)27-26-16-24-20-12-6-4-10-18(20)14-19-11-5-7-13-21(19)24/h1-14,16,22-23H,15H2,(H,27,28)/b26-16-/t22-,23-/m0/s1
InChIKeyZQFSQCRNPJNROF-GRUBFYOHSA-N
MW364.45 g/mol
LogP5.25
Rot. Bonds4

About (1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide

(1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 40553633) has the molecular formula C25H20N2O and a molecular weight of 364.45 g/mol. Its IUPAC name is (1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID40553633
Molecular FormulaC25H20N2O
Molecular Weight364.45 g/mol
Exact Mass364.16
IUPAC Name(1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1c2ccccc2cc2ccccc12)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H20N2O/c28-25(23-15-22(23)17-8-2-1-3-9-17)27-26-16-24-20-12-6-4-10-18(20)14-19-11-5-7-13-21(19)24/h1-14,16,22-23H,15H2,(H,27,28)/b26-16-/t22-,23-/m0/s1
InChIKeyZQFSQCRNPJNROF-GRUBFYOHSA-N
XLogP5.25
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3095682
N-(naphthalen-1-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 4154007
cis-(1S,2R)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7452524
trans-(1S,2S)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5394841
cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40573329
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]cyclopropane-1-carboxamide
CID 7332037
trans-(1S,2S)-2-phenyl-N-(pyridin-4-ylmethylideneamino)cyclopropane-1-carboxamide
CID 129359921
cis-(1R,2S)-N-[(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129440063
trans-(1R,2R)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6552897
N-(furan-2-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 3097442
cis-(1R,2S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975061
trans-(1R,2R)-N-(furan-2-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 739752

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of (1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 40553633) is (1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(N/N=C\c1c2ccccc2cc2ccccc12)[C@H]1C[C@H]1c1ccccc1.
What is the InChIKey of (1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ZQFSQCRNPJNROF-GRUBFYOHSA-N. The full InChI is InChI=1S/C25H20N2O/c28-25(23-15-22(23)17-8-2-1-3-9-17)27-26-16-24-20-12-6-4-10-18(20)14-19-11-5-7-13-21(19)24/h1-14,16,22-23H,15H2,(H,27,28)/b26-16-/t22-,23-/m0/s1.
What are the key properties of (1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide?
(1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-N-[(Z)-anthracen-9-ylmethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 40553633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).