1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea

C21H34N4O3 — CID 91923051

IUPAC1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@@H]2CN(C3CCOCC3)C[C@H]2CN(C)C)cc1
InChIInChI=1S/C21H34N4O3/c1-24(2)13-17-14-25(18-8-10-28-11-9-18)15-20(17)23-21(26)22-12-16-4-6-19(27-3)7-5-16/h4-7,17-18,20H,8-15H2,1-3H3,(H2,22,23,26)/t17-,20-/m1/s1
InChIKeyLCTUTSDXWLKONJ-YLJYHZDGSA-N
MW390.53 g/mol
LogP1.54
Rot. Bonds7

About 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea

1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 91923051) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID91923051
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@@H]2CN(C3CCOCC3)C[C@H]2CN(C)C)cc1
InChIInChI=1S/C21H34N4O3/c1-24(2)13-17-14-25(18-8-10-28-11-9-18)15-20(17)23-21(26)22-12-16-4-6-19(27-3)7-5-16/h4-7,17-18,20H,8-15H2,1-3H3,(H2,22,23,26)/t17-,20-/m1/s1
InChIKeyLCTUTSDXWLKONJ-YLJYHZDGSA-N
XLogP1.54
TPSA66.07 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 ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91923125
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
CID 91923037
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91922912
1-[(4-methoxyphenyl)methyl]-3-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]urea
CID 131703048
1-[(4-methoxyphenyl)methyl]-3-(7-oxaspiro[3.5]nonan-3-yl)urea
CID 122276518
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91911073
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91922987
cis-(1R,3S)-3-[(4-methoxyphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106324061
2-[4-[(4-methoxyphenyl)methylcarbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 34700282
N-[(4-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 669628
4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-amine
CID 171150058

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea (CID 91923051) is 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)N[C@@H]2CN(C3CCOCC3)C[C@H]2CN(C)C)cc1.
What is the InChIKey of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is LCTUTSDXWLKONJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-24(2)13-17-14-25(18-8-10-28-11-9-18)15-20(17)23-21(26)22-12-16-4-6-19(27-3)7-5-16/h4-7,17-18,20H,8-15H2,1-3H3,(H2,22,23,26)/t17-,20-/m1/s1.
What are the key properties of 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea?
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 390.53 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 91923051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).