1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea

C21H34N4O3 — CID 138044335

IUPAC1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea
SMILESCC(CNC(=O)N(C)CC1(O)CCN(Cc2ccccc2)C1)N1CCOCC1
InChIInChI=1S/C21H34N4O3/c1-18(25-10-12-28-13-11-25)14-22-20(26)23(2)16-21(27)8-9-24(17-21)15-19-6-4-3-5-7-19/h3-7,18,27H,8-17H2,1-2H3,(H,22,26)
InChIKeyRBLMKFGQBJZXJN-UHFFFAOYSA-N
MW390.53 g/mol
LogP0.99
Rot. Bonds7

About 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea

1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea (PubChem CID 138044335) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea
PubChem CID138044335
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea
SMILESCC(CNC(=O)N(C)CC1(O)CCN(Cc2ccccc2)C1)N1CCOCC1
InChIInChI=1S/C21H34N4O3/c1-18(25-10-12-28-13-11-25)14-22-20(26)23(2)16-21(27)8-9-24(17-21)15-19-6-4-3-5-7-19/h3-7,18,27H,8-17H2,1-2H3,(H,22,26)
InChIKeyRBLMKFGQBJZXJN-UHFFFAOYSA-N
XLogP0.99
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylcarbamoyl]amino]ethyl]-2-phenoxyacetamide
CID 154863252
(3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide
CID 99788018
1-benzyl-1-(2-hydroxyethyl)-3-(2-morpholin-4-ylpropyl)urea
CID 78892497
N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide
CID 99788008
1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea
CID 166220159
1-benzyl-3-(methylaminomethyl)pyrrolidin-3-ol;dihydrochloride
CID 19382170
5-[[benzyl(methyl)amino]methyl]-N-[(2S)-2-morpholin-4-ylpropyl]-1,2-oxazole-3-carboxamide
CID 95223807
N-(2-morpholin-4-ylpropyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 55612253
2-(1-benzyl-3-hydroxypyrrolidin-3-yl)propanoic acid
CID 55071707
4-benzyl-N-ethyl-N'-(2-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 110959577
1-benzyl-4-(2-methylpropyl)piperidin-4-ol
CID 83693176
1-(2-hydroxy-1-phenylethyl)-3-(2-morpholin-4-ylpropyl)urea
CID 87003592

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea (CID 138044335) is 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea is CC(CNC(=O)N(C)CC1(O)CCN(Cc2ccccc2)C1)N1CCOCC1.
What is the InChIKey of 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea?
The InChIKey is RBLMKFGQBJZXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-18(25-10-12-28-13-11-25)14-22-20(26)23(2)16-21(27)8-9-24(17-21)15-19-6-4-3-5-7-19/h3-7,18,27H,8-17H2,1-2H3,(H,22,26).
What are the key properties of 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea?
1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea has a molecular weight of 390.53 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 138044335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).