1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea

C24H36N2O3 — CID 108870429

IUPAC1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea
SMILESCCOc1ccc(CCNC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OCC
InChIInChI=1S/C24H36N2O3/c1-3-28-21-6-5-17(12-22(21)29-4-2)7-8-25-23(27)26-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h5-6,12,18-20H,3-4,7-11,13-16H2,1-2H3,(H2,25,26,27)
InChIKeyIWNCNSPEMNBDMK-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.54
Rot. Bonds9

About 1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea

1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea (PubChem CID 108870429) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea
PubChem CID108870429
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea
SMILESCCOc1ccc(CCNC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OCC
InChIInChI=1S/C24H36N2O3/c1-3-28-21-6-5-17(12-22(21)29-4-2)7-8-25-23(27)26-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h5-6,12,18-20H,3-4,7-11,13-16H2,1-2H3,(H2,25,26,27)
InChIKeyIWNCNSPEMNBDMK-UHFFFAOYSA-N
XLogP4.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
1-cyclopropyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108887610
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(methoxymethyl)urea
CID 108893630
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethenylurea
CID 108909248
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
N-(1-adamantylmethyl)-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 37267231
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid
CID 122035822
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpentanamide
CID 78778646
(2S,4S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616882
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea (CID 108870429) is 1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea is CCOc1ccc(CCNC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OCC.
What is the InChIKey of 1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
The InChIKey is IWNCNSPEMNBDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-3-28-21-6-5-17(12-22(21)29-4-2)7-8-25-23(27)26-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h5-6,12,18-20H,3-4,7-11,13-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea has a molecular weight of 400.56 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea is sourced from PubChem (CID 108870429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).