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

C19H27N5O — CID 4286

IUPAC1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea
SMILESNC(N)=Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)
InChIKeyYQPLKJCBEOVDBS-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.36
Rot. Bonds4

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

1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea (PubChem CID 4286) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea
PubChem CID4286
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea
SMILESNC(N)=Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)
InChIKeyYQPLKJCBEOVDBS-UHFFFAOYSA-N
XLogP2.36
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.36
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

1-Adamantan-1-yl-3-phenyl-urea
CID 3090774
3,3'-Dicyclohexyl-1,1'-methylenebis(4,1-phenylene)diurea
CID 352756
1-(1-Adamantyl)-3-benzylurea
CID 3758167
Urea, N-[4-[[4-[[(cyclohexylamino)carbonyl]amino]phenyl]methyl]phenyl]-N'-phenyl-
CID 22950818
1-(1-Adamantyl)-3-(m-tolyl)urea
CID 27870092
Piperazine-1,4-dicarboxylic acid (3,3-diphenyl-propyl)-amide 4-guanidino-benzylamide
CID 44314175
1-(2-Adamantyl)-3-(4-cyanophenyl)urea
CID 56673015
1-(3,3-Diphenylpropyl)-3-(4-phenylphenyl)urea
CID 59729041
N-(1-adamantylmethyl)-N'-phenylurea
CID 6466568
Piperazine-1,4-dicarboxylic acid 4-guanidino-benzylamide (3-phenyl-propyl)-amide
CID 44315066
N-(4-((adamantan-1-ylamino)methyl)phenyl)acetamide
CID 43824778
Adamantan-1-yl-(4-amino-benzyl)-amine
CID 71605708

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea (CID 4286) is 1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea is NC(N)=Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea?
The InChIKey is YQPLKJCBEOVDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25).
What are the key properties of 1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea?
1-(1-adamantyl)-3-[[4-(diaminomethylideneamino)phenyl]methyl]urea has a molecular weight of 341.46 g/mol, XLogP of 2.36, 4 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]methyl]urea is sourced from PubChem (CID 4286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).