1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea

C22H25N3O2 — CID 136851183

IUPAC1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
SMILESO=C(N/N=C\c1c(O)ccc2ccccc12)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25N3O2/c26-20-6-5-17-3-1-2-4-18(17)19(20)13-23-25-21(27)24-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,13-16,26H,7-12H2,(H2,24,25,27)/b23-13-
InChIKeyRWPDIDHOQPKBHT-QRVIBDJDSA-N
MW363.46 g/mol
LogP4.15
Rot. Bonds3

About 1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea

1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea (PubChem CID 136851183) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
PubChem CID136851183
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
SMILESO=C(N/N=C\c1c(O)ccc2ccccc12)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25N3O2/c26-20-6-5-17-3-1-2-4-18(17)19(20)13-23-25-21(27)24-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,13-16,26H,7-12H2,(H2,24,25,27)/b23-13-
InChIKeyRWPDIDHOQPKBHT-QRVIBDJDSA-N
XLogP4.15
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.15
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea (CID 136851183) is 1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea is O=C(N/N=C\c1c(O)ccc2ccccc12)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
The InChIKey is RWPDIDHOQPKBHT-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-20-6-5-17-3-1-2-4-18(17)19(20)13-23-25-21(27)24-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,13-16,26H,7-12H2,(H2,24,25,27)/b23-13-.
What are the key properties of 1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea has a molecular weight of 363.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea is sourced from PubChem (CID 136851183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).