1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea

C18H30N4O2 — CID 91922840

IUPAC1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C
InChIInChI=1S/C18H30N4O2/c1-21(2)12-16-13-22(11-15-7-5-4-6-8-15)14-17(16)20-18(23)19-9-10-24-3/h4-8,16-17H,9-14H2,1-3H3,(H2,19,20,23)/t16-,17-/m1/s1
InChIKeyATNHCUXYFOJEPX-IAGOWNOFSA-N
MW334.46 g/mol
LogP0.99
Rot. Bonds8

About 1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea

1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea (PubChem CID 91922840) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
PubChem CID91922840
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C
InChIInChI=1S/C18H30N4O2/c1-21(2)12-16-13-22(11-15-7-5-4-6-8-15)14-17(16)20-18(23)19-9-10-24-3/h4-8,16-17H,9-14H2,1-3H3,(H2,19,20,23)/t16-,17-/m1/s1
InChIKeyATNHCUXYFOJEPX-IAGOWNOFSA-N
XLogP0.99
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea (CID 91922840) is 1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea is COCCNC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C.
What is the InChIKey of 1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea?
The InChIKey is ATNHCUXYFOJEPX-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-21(2)12-16-13-22(11-15-7-5-4-6-8-15)14-17(16)20-18(23)19-9-10-24-3/h4-8,16-17H,9-14H2,1-3H3,(H2,19,20,23)/t16-,17-/m1/s1.
What are the key properties of 1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea?
1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea has a molecular weight of 334.46 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 91922840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).