1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea

C18H30N2O3 — CID 94663379

IUPAC1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)NC[C@H]1COCCO1
InChIInChI=1S/C18H30N2O3/c1-20(17(21)19-10-16-11-22-2-3-23-16)12-18-7-13-4-14(8-18)6-15(5-13)9-18/h13-16H,2-12H2,1H3,(H,19,21)/t13?,14?,15?,16-,18?/m0/s1
InChIKeyMTDCLFFPNUWSSH-KUNBBXKYSA-N
MW322.45 g/mol
LogP2.26
Rot. Bonds4

About 1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea

1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea (PubChem CID 94663379) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea
PubChem CID94663379
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)NC[C@H]1COCCO1
InChIInChI=1S/C18H30N2O3/c1-20(17(21)19-10-16-11-22-2-3-23-16)12-18-7-13-4-14(8-18)6-15(5-13)9-18/h13-16H,2-12H2,1H3,(H,19,21)/t13?,14?,15?,16-,18?/m0/s1
InChIKeyMTDCLFFPNUWSSH-KUNBBXKYSA-N
XLogP2.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea?
The IUPAC name of 1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea (CID 94663379) is 1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea is CN(CC12CC3CC(CC(C3)C1)C2)C(=O)NC[C@H]1COCCO1.
What is the InChIKey of 1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea?
The InChIKey is MTDCLFFPNUWSSH-KUNBBXKYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-20(17(21)19-10-16-11-22-2-3-23-16)12-18-7-13-4-14(8-18)6-15(5-13)9-18/h13-16H,2-12H2,1H3,(H,19,21)/t13?,14?,15?,16-,18?/m0/s1.
What are the key properties of 1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea?
1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea has a molecular weight of 322.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 94663379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).