1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea

C24H35N3O2 — CID 98172439

IUPAC1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea
SMILESO=C(NCCN1CCOCC1)NCC12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C24H35N3O2/c28-22(25-6-7-27-8-10-29-11-9-27)26-18-23-13-19-12-20(14-23)16-24(15-19,17-23)21-4-2-1-3-5-21/h1-5,19-20H,6-18H2,(H2,25,26,28)/t19-,20-,23?,24?/m1/s1
InChIKeyVKLGUGLTTOUUMX-LMHXZZLNSA-N
MW397.56 g/mol
LogP3.16
Rot. Bonds6

About 1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea

1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea (PubChem CID 98172439) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea
PubChem CID98172439
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea
SMILESO=C(NCCN1CCOCC1)NCC12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C24H35N3O2/c28-22(25-6-7-27-8-10-29-11-9-27)26-18-23-13-19-12-20(14-23)16-24(15-19,17-23)21-4-2-1-3-5-21/h1-5,19-20H,6-18H2,(H2,25,26,28)/t19-,20-,23?,24?/m1/s1
InChIKeyVKLGUGLTTOUUMX-LMHXZZLNSA-N
XLogP3.16
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-morpholin-4-yl-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161318
2-morpholin-4-yl-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanone
CID 98161319
1-(2-morpholin-4-ylethyl)-3-(1-phenylcyclobutyl)urea
CID 113216911
N-[[3-(4-methylphenyl)-1-adamantyl]methyl]benzamide
CID 4160024
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 8659923
N-(2-morpholin-4-ylethylcarbamoyl)benzamide
CID 2987060
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 108874898
N-(1-adamantylmethyl)-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
CID 66783944
N-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
CID 2862149
1-[[1-(4-methylphenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 113213970
3-ethyl-N-(2-morpholin-4-ylethyl)-3-phenylazetidine-1-carboxamide
CID 138045017
1-N-(2-morpholin-4-ylethyl)-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108973636

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea (CID 98172439) is 1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea is O=C(NCCN1CCOCC1)NCC12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea?
The InChIKey is VKLGUGLTTOUUMX-LMHXZZLNSA-N. The full InChI is InChI=1S/C24H35N3O2/c28-22(25-6-7-27-8-10-29-11-9-27)26-18-23-13-19-12-20(14-23)16-24(15-19,17-23)21-4-2-1-3-5-21/h1-5,19-20H,6-18H2,(H2,25,26,28)/t19-,20-,23?,24?/m1/s1.
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea?
1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea has a molecular weight of 397.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[[(5S,7S)-3-phenyl-1-adamantyl]methyl]urea is sourced from PubChem (CID 98172439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).