1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea

C26H31FN4O2 — CID 71455044

IUPAC1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea
SMILESCN(C)CCOc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIInChI=1S/C26H31FN4O2/c1-30(2)13-14-33-25-6-4-3-5-24(25)29-26(32)28-23-11-12-31(18-23)17-19-7-8-21-16-22(27)10-9-20(21)15-19/h3-10,15-16,23H,11-14,17-18H2,1-2H3,(H2,28,29,32)/t23-/m1/s1
InChIKeyRPBFMJYGFVCQFP-HSZRJFAPSA-N
MW450.56 g/mol
LogP4.32
Rot. Bonds8

About 1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea

1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea (PubChem CID 71455044) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea
PubChem CID71455044
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea
SMILESCN(C)CCOc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIInChI=1S/C26H31FN4O2/c1-30(2)13-14-33-25-6-4-3-5-24(25)29-26(32)28-23-11-12-31(18-23)17-19-7-8-21-16-22(27)10-9-20(21)15-19/h3-10,15-16,23H,11-14,17-18H2,1-2H3,(H2,28,29,32)/t23-/m1/s1
InChIKeyRPBFMJYGFVCQFP-HSZRJFAPSA-N
XLogP4.32
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea (CID 71455044) is 1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea is CN(C)CCOc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
The InChIKey is RPBFMJYGFVCQFP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-30(2)13-14-33-25-6-4-3-5-24(25)29-26(32)28-23-11-12-31(18-23)17-19-7-8-21-16-22(27)10-9-20(21)15-19/h3-10,15-16,23H,11-14,17-18H2,1-2H3,(H2,28,29,32)/t23-/m1/s1.
What are the key properties of 1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea has a molecular weight of 450.56 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethoxy]phenyl]-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 71455044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).