(1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

C18H22N2O3 — CID 136912637

IUPAC(1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N/N=C\c1ccc(O)c(O)c1)C2
InChIInChI=1S/C18H22N2O3/c1-11-17(2,3)13-6-7-18(11,9-13)16(23)20-19-10-12-4-5-14(21)15(22)8-12/h4-5,8,10,13,21-22H,1,6-7,9H2,2-3H3,(H,20,23)/b19-10-/t13-,18+/m0/s1
InChIKeyCSDRVEKUFJFQPS-ZOBRYJGNSA-N
MW314.38 g/mol
LogP2.93
Rot. Bonds3

About (1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

(1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 136912637) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
PubChem CID136912637
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N/N=C\c1ccc(O)c(O)c1)C2
InChIInChI=1S/C18H22N2O3/c1-11-17(2,3)13-6-7-18(11,9-13)16(23)20-19-10-12-4-5-14(21)15(22)8-12/h4-5,8,10,13,21-22H,1,6-7,9H2,2-3H3,(H,20,23)/b19-10-/t13-,18+/m0/s1
InChIKeyCSDRVEKUFJFQPS-ZOBRYJGNSA-N
XLogP2.93
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (CID 136912637) is (1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N/N=C\c1ccc(O)c(O)c1)C2.
What is the InChIKey of (1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is CSDRVEKUFJFQPS-ZOBRYJGNSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11-17(2,3)13-6-7-18(11,9-13)16(23)20-19-10-12-4-5-14(21)15(22)8-12/h4-5,8,10,13,21-22H,1,6-7,9H2,2-3H3,(H,20,23)/b19-10-/t13-,18+/m0/s1.
What are the key properties of (1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 314.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 136912637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).