1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

C22H26N6O — CID 55747958

IUPAC1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1cccc(Cn2ccnc2)c1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C22H26N6O/c29-22(26-15-19-6-7-24-21(13-19)28-9-1-2-10-28)25-14-18-4-3-5-20(12-18)16-27-11-8-23-17-27/h3-8,11-13,17H,1-2,9-10,14-16H2,(H2,25,26,29)
InChIKeySJBXPZSKIRYKTJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.93
Rot. Bonds7

About 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (PubChem CID 55747958) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
PubChem CID55747958
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1cccc(Cn2ccnc2)c1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C22H26N6O/c29-22(26-15-19-6-7-24-21(13-19)28-9-1-2-10-28)25-14-18-4-3-5-20(12-18)16-27-11-8-23-17-27/h3-8,11-13,17H,1-2,9-10,14-16H2,(H2,25,26,29)
InChIKeySJBXPZSKIRYKTJ-UHFFFAOYSA-N
XLogP2.93
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 86831480
2-(benzylcarbamoylamino)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 37313326
1-[(2-fluorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 38273983
1-[2-(3-fluorophenyl)ethyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 36962409
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
4-(imidazol-1-ylmethyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 43918158
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 47050365
1-[(1-hydroxycycloheptyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111426686
1-[(1-phenylcyclopropyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 36964043
1-(4-hydroxy-2-methylpentyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111454262
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-[4-(2-piperidin-1-ylethyl)phenyl]oxamide
CID 155945405

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea (CID 55747958) is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is O=C(NCc1cccc(Cn2ccnc2)c1)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
The InChIKey is SJBXPZSKIRYKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c29-22(26-15-19-6-7-24-21(13-19)28-9-1-2-10-28)25-14-18-4-3-5-20(12-18)16-27-11-8-23-17-27/h3-8,11-13,17H,1-2,9-10,14-16H2,(H2,25,26,29).
What are the key properties of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea?
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea has a molecular weight of 390.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 55747958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).