1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea

C22H29N3O4 — CID 129352995

IUPAC1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea
SMILESCOCc1ccc(NC(=O)NC[C@H]2CCN(c3cc(OC)cc(OC)c3)C2)cc1
InChIInChI=1S/C22H29N3O4/c1-27-15-16-4-6-18(7-5-16)24-22(26)23-13-17-8-9-25(14-17)19-10-20(28-2)12-21(11-19)29-3/h4-7,10-12,17H,8-9,13-15H2,1-3H3,(H2,23,24,26)/t17-/m1/s1
InChIKeyIYKSOOHQWMZRGK-QGZVFWFLSA-N
MW399.49 g/mol
LogP3.50
Rot. Bonds8

About 1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea

1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea (PubChem CID 129352995) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea
PubChem CID129352995
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea
SMILESCOCc1ccc(NC(=O)NC[C@H]2CCN(c3cc(OC)cc(OC)c3)C2)cc1
InChIInChI=1S/C22H29N3O4/c1-27-15-16-4-6-18(7-5-16)24-22(26)23-13-17-8-9-25(14-17)19-10-20(28-2)12-21(11-19)29-3/h4-7,10-12,17H,8-9,13-15H2,1-3H3,(H2,23,24,26)/t17-/m1/s1
InChIKeyIYKSOOHQWMZRGK-QGZVFWFLSA-N
XLogP3.50
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014
1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 3687659
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 99848777
1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119898769
(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119898744
(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
CID 119898755
1-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(2-methylphenyl)urea
CID 95157772
1-(3-methoxyphenyl)-3-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 52510079
N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide
CID 124847105
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea?
The IUPAC name of 1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea (CID 129352995) is 1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea.
What is the SMILES notation for 1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea?
The canonical SMILES for 1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea is COCc1ccc(NC(=O)NC[C@H]2CCN(c3cc(OC)cc(OC)c3)C2)cc1.
What is the InChIKey of 1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea?
The InChIKey is IYKSOOHQWMZRGK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-27-15-16-4-6-18(7-5-16)24-22(26)23-13-17-8-9-25(14-17)19-10-20(28-2)12-21(11-19)29-3/h4-7,10-12,17H,8-9,13-15H2,1-3H3,(H2,23,24,26)/t17-/m1/s1.
What are the key properties of 1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea?
1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea has a molecular weight of 399.49 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea is sourced from PubChem (CID 129352995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).