1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea

C30H43N3O2 — CID 10254469

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CN3CCOCC3)c2)CCCC1
InChIInChI=1S/C30H43N3O2/c1-22(2)26-11-8-12-27(23(3)4)28(26)32-29(34)31-21-30(13-5-6-14-30)25-10-7-9-24(19-25)20-33-15-17-35-18-16-33/h7-12,19,22-23H,5-6,13-18,20-21H2,1-4H3,(H2,31,32,34)
InChIKeyONHJZSIHUMTNFF-UHFFFAOYSA-N
MW477.69 g/mol
LogP6.40
Rot. Bonds8

About 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea (PubChem CID 10254469) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea
PubChem CID10254469
Molecular FormulaC30H43N3O2
Molecular Weight477.69 g/mol
Exact Mass477.34
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CN3CCOCC3)c2)CCCC1
InChIInChI=1S/C30H43N3O2/c1-22(2)26-11-8-12-27(23(3)4)28(26)32-29(34)31-21-30(13-5-6-14-30)25-10-7-9-24(19-25)20-33-15-17-35-18-16-33/h7-12,19,22-23H,5-6,13-18,20-21H2,1-4H3,(H2,31,32,34)
InChIKeyONHJZSIHUMTNFF-UHFFFAOYSA-N
XLogP6.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea (CID 10254469) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CN3CCOCC3)c2)CCCC1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea?
The InChIKey is ONHJZSIHUMTNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2/c1-22(2)26-11-8-12-27(23(3)4)28(26)32-29(34)31-21-30(13-5-6-14-30)25-10-7-9-24(19-25)20-33-15-17-35-18-16-33/h7-12,19,22-23H,5-6,13-18,20-21H2,1-4H3,(H2,31,32,34).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea has a molecular weight of 477.69 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[3-(morpholin-4-ylmethyl)phenyl]cyclopentyl]methyl]urea is sourced from PubChem (CID 10254469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).