1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea

C25H30N2O2 — CID 20590664

IUPAC1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea
SMILESCCNC(=O)NC[C@@H]1C[C@H]1c1cccc2oc(CCCCc3ccccc3)cc12
InChIInChI=1S/C25H30N2O2/c1-2-26-25(28)27-17-19-15-22(19)21-13-8-14-24-23(21)16-20(29-24)12-7-6-11-18-9-4-3-5-10-18/h3-5,8-10,13-14,16,19,22H,2,6-7,11-12,15,17H2,1H3,(H2,26,27,28)/t19-,22+/m0/s1
InChIKeySNKZGUVEFOMERT-SIKLNZKXSA-N
MW390.53 g/mol
LogP5.42
Rot. Bonds9

About 1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea

1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea (PubChem CID 20590664) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea
PubChem CID20590664
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea
SMILESCCNC(=O)NC[C@@H]1C[C@H]1c1cccc2oc(CCCCc3ccccc3)cc12
InChIInChI=1S/C25H30N2O2/c1-2-26-25(28)27-17-19-15-22(19)21-13-8-14-24-23(21)16-20(29-24)12-7-6-11-18-9-4-3-5-10-18/h3-5,8-10,13-14,16,19,22H,2,6-7,11-12,15,17H2,1H3,(H2,26,27,28)/t19-,22+/m0/s1
InChIKeySNKZGUVEFOMERT-SIKLNZKXSA-N
XLogP5.42
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea (CID 20590664) is 1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea is CCNC(=O)NC[C@@H]1C[C@H]1c1cccc2oc(CCCCc3ccccc3)cc12.
What is the InChIKey of 1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea?
The InChIKey is SNKZGUVEFOMERT-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-2-26-25(28)27-17-19-15-22(19)21-13-8-14-24-23(21)16-20(29-24)12-7-6-11-18-9-4-3-5-10-18/h3-5,8-10,13-14,16,19,22H,2,6-7,11-12,15,17H2,1H3,(H2,26,27,28)/t19-,22+/m0/s1.
What are the key properties of 1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea?
1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea has a molecular weight of 390.53 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(1R,2R)-2-[2-(4-phenylbutyl)-1-benzofuran-4-yl]cyclopropyl]methyl]urea is sourced from PubChem (CID 20590664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).