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

C22H25N3O2 — CID 135541784

IUPAC1-(1-adamantyl)-3-[(E)-(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-YDZHTSKRSA-N
MW363.46 g/mol
LogP4.15
Rot. Bonds3

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

1-(1-adamantyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea (PubChem CID 135541784) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
PubChem CID135541784
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-(1-adamantyl)-3-[(E)-(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-YDZHTSKRSA-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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Related Compounds

1-(1-adamantyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135656272
1-(1-adamantyl)-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]urea
CID 135515663
2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135412032
(2E)-2-(3,4-dihydroxybenzylidene)-N-(tricyclo[3.3.1.1~3,7~]dec-1-yl)hydrazinecarboxamide
CID 135457587
N-[(1E)-2-(2,4-dihydroxyphenyl)-1-azavinyl](adamantanylamino)carboxamide
CID 135549795
1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 135445527
[(2-Oxonaphthalen-1-ylidene)methylamino]urea
CID 135606556
3-benzyl-4-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-1,2,4-triazol-5-one
CID 135509212
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1-(1-adamantyl)-3-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136851183
Hydrazinecarboxamide, 2-[(2-hydroxy-1-naphthalenyl)methylene]-
CID 2304897
1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]urea
CID 137251420

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea (CID 135541784) is 1-(1-adamantyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(E)-(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-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
The InChIKey is RWPDIDHOQPKBHT-YDZHTSKRSA-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-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
1-(1-adamantyl)-3-[(E)-(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-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea is sourced from PubChem (CID 135541784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).