1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C25H31N5O2 — CID 35662197

IUPAC1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESCOc1cccc([C@@H](NC(=O)NCc2cccc(CN3CCCC3)c2)c2nccn2C)c1
InChIInChI=1S/C25H31N5O2/c1-29-14-11-26-24(29)23(21-9-6-10-22(16-21)32-2)28-25(31)27-17-19-7-5-8-20(15-19)18-30-12-3-4-13-30/h5-11,14-16,23H,3-4,12-13,17-18H2,1-2H3,(H2,27,28,31)/t23-/m1/s1
InChIKeyHIKBENFUAUGLFF-HSZRJFAPSA-N
MW433.56 g/mol
LogP3.61
Rot. Bonds8

About 1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 35662197) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID35662197
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESCOc1cccc([C@@H](NC(=O)NCc2cccc(CN3CCCC3)c2)c2nccn2C)c1
InChIInChI=1S/C25H31N5O2/c1-29-14-11-26-24(29)23(21-9-6-10-22(16-21)32-2)28-25(31)27-17-19-7-5-8-20(15-19)18-30-12-3-4-13-30/h5-11,14-16,23H,3-4,12-13,17-18H2,1-2H3,(H2,27,28,31)/t23-/m1/s1
InChIKeyHIKBENFUAUGLFF-HSZRJFAPSA-N
XLogP3.61
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 35662197) is 1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is COc1cccc([C@@H](NC(=O)NCc2cccc(CN3CCCC3)c2)c2nccn2C)c1.
What is the InChIKey of 1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is HIKBENFUAUGLFF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-29-14-11-26-24(29)23(21-9-6-10-22(16-21)32-2)28-25(31)27-17-19-7-5-8-20(15-19)18-30-12-3-4-13-30/h5-11,14-16,23H,3-4,12-13,17-18H2,1-2H3,(H2,27,28,31)/t23-/m1/s1.
What are the key properties of 1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 433.56 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 35662197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).