1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea

C18H25N5O — CID 22141500

IUPAC1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea
SMILESNC(N)=Nc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H25N5O/c19-16(20)21-14-1-3-15(4-2-14)22-17(24)23-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H4,19,20,21)(H2,22,23,24)
InChIKeyZBFDHECPQINGJH-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.68
Rot. Bonds3

About 1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea

1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea (PubChem CID 22141500) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea
PubChem CID22141500
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea
SMILESNC(N)=Nc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H25N5O/c19-16(20)21-14-1-3-15(4-2-14)22-17(24)23-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H4,19,20,21)(H2,22,23,24)
InChIKeyZBFDHECPQINGJH-UHFFFAOYSA-N
XLogP2.68
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
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CID 108895563
1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea
CID 71602795
1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
CID 71595179
1-(1-adamantyl)-3-(6-amino-3-pyridinyl)urea
CID 62901081
4-(1-adamantylcarbamoylamino)-N-cyclopropylbenzamide
CID 17180551
3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
CID 11595336
1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 22932395
N-[5-(1-adamantylcarbamoylamino)-2-pyridinyl]acetamide
CID 25225453
1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
CID 108896079
4-(1-adamantylcarbamoylamino)-N-propylbenzamide
CID 17180776

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea (CID 22141500) is 1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea is NC(N)=Nc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea?
The InChIKey is ZBFDHECPQINGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c19-16(20)21-14-1-3-15(4-2-14)22-17(24)23-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H4,19,20,21)(H2,22,23,24).
What are the key properties of 1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea?
1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea has a molecular weight of 327.43 g/mol, XLogP of 2.68, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea is sourced from PubChem (CID 22141500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).