1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea

C20H29N3O — CID 108870422

IUPAC1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea
SMILESCN(C)c1cccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H29N3O/c1-23(2)18-5-3-4-17(9-18)22-19(24)21-13-20-10-14-6-15(11-20)8-16(7-14)12-20/h3-5,9,14-16H,6-8,10-13H2,1-2H3,(H2,21,22,24)
InChIKeyKSORZQFLHNYNNQ-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.09
Rot. Bonds4

About 1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea

1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea (PubChem CID 108870422) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea
PubChem CID108870422
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea
SMILESCN(C)c1cccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H29N3O/c1-23(2)18-5-3-4-17(9-18)22-19(24)21-13-20-10-14-6-15(11-20)8-16(7-14)12-20/h3-5,9,14-16H,6-8,10-13H2,1-2H3,(H2,21,22,24)
InChIKeyKSORZQFLHNYNNQ-UHFFFAOYSA-N
XLogP4.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-adamantylmethyl)-3-(4-ethylphenyl)urea
CID 108870369
1-[3-(dimethylamino)phenyl]-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 72897833
N-[3-[[3-(dimethylamino)phenyl]carbamoylamino]phenyl]acetamide
CID 108884172
4-(1-adamantylmethylcarbamoylamino)benzamide
CID 108870439
3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428993
1-[[3-(dimethylamino)phenyl]methyl]-3-phenylurea
CID 110472246
1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea
CID 108870350
[3-(dimethylamino)phenyl]carbamic acid
CID 91129511
1-[3-(dimethylamino)phenyl]-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890825
ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate
CID 2926457
1-[[3-(dimethylamino)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 115378956
1-[3-(dimethylamino)phenyl]-3-(2-hydroxyphenyl)urea
CID 108871519

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea (CID 108870422) is 1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea is CN(C)c1cccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea?
The InChIKey is KSORZQFLHNYNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-23(2)18-5-3-4-17(9-18)22-19(24)21-13-20-10-14-6-15(11-20)8-16(7-14)12-20/h3-5,9,14-16H,6-8,10-13H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea?
1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea has a molecular weight of 327.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea is sourced from PubChem (CID 108870422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).