(1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

C27H22N2O2 — CID 135827743

IUPAC(1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)[C@@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N2O2/c30-25-16-15-19-9-7-8-14-22(19)23(25)18-28-29-26(31)24-17-27(24,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-16,18,24,30H,17H2,(H,29,31)/b28-18+/t24-/m0/s1
InChIKeyABDNXIGDXVBXKD-USMPFQSLSA-N
MW406.49 g/mol
LogP5.00
Rot. Bonds5

About (1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

(1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (PubChem CID 135827743) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
PubChem CID135827743
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name(1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)[C@@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N2O2/c30-25-16-15-19-9-7-8-14-22(19)23(25)18-28-29-26(31)24-17-27(24,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-16,18,24,30H,17H2,(H,29,31)/b28-18+/t24-/m0/s1
InChIKeyABDNXIGDXVBXKD-USMPFQSLSA-N
XLogP5.00
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-methyl-2-phenylcyclopropane-1-carboxamide
CID 137207097
(1S)-N-[(Z)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136863953
(1S)-N-[(E)-(2,4-dihydroxy-6-methylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135748102
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3095682
(1S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136786083
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
(1S)-N-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 137207035
(1S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135851694
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (CID 135827743) is (1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is O=C(N/N=C/c1c(O)ccc2ccccc12)[C@@H]1CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The InChIKey is ABDNXIGDXVBXKD-USMPFQSLSA-N. The full InChI is InChI=1S/C27H22N2O2/c30-25-16-15-19-9-7-8-14-22(19)23(25)18-28-29-26(31)24-17-27(24,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-16,18,24,30H,17H2,(H,29,31)/b28-18+/t24-/m0/s1.
What are the key properties of (1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
(1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is sourced from PubChem (CID 135827743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).