1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea

C35H55N3O — CID 67892431

IUPAC1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea
SMILESCCCCN(CCCC)c1ccc(C2(CNC(=O)Nc3c(C(C)CC)cccc3C(C)CC)CCCC2)cc1
InChIInChI=1S/C35H55N3O/c1-7-11-24-38(25-12-8-2)30-20-18-29(19-21-30)35(22-13-14-23-35)26-36-34(39)37-33-31(27(5)9-3)16-15-17-32(33)28(6)10-4/h15-21,27-28H,7-14,22-26H2,1-6H3,(H2,36,37,39)
InChIKeyUHBVNNCUTDKFJU-UHFFFAOYSA-N
MW533.85 g/mol
LogP9.75
Rot. Bonds15

About 1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea

1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea (PubChem CID 67892431) has the molecular formula C35H55N3O and a molecular weight of 533.85 g/mol. Its IUPAC name is 1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea
PubChem CID67892431
Molecular FormulaC35H55N3O
Molecular Weight533.85 g/mol
Exact Mass533.43
IUPAC Name1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea
SMILESCCCCN(CCCC)c1ccc(C2(CNC(=O)Nc3c(C(C)CC)cccc3C(C)CC)CCCC2)cc1
InChIInChI=1S/C35H55N3O/c1-7-11-24-38(25-12-8-2)30-20-18-29(19-21-30)35(22-13-14-23-35)26-36-34(39)37-33-31(27(5)9-3)16-15-17-32(33)28(6)10-4/h15-21,27-28H,7-14,22-26H2,1-6H3,(H2,36,37,39)
InChIKeyUHBVNNCUTDKFJU-UHFFFAOYSA-N
XLogP9.75
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.85
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea (CID 67892431) is 1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea is CCCCN(CCCC)c1ccc(C2(CNC(=O)Nc3c(C(C)CC)cccc3C(C)CC)CCCC2)cc1.
What is the InChIKey of 1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea?
The InChIKey is UHBVNNCUTDKFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N3O/c1-7-11-24-38(25-12-8-2)30-20-18-29(19-21-30)35(22-13-14-23-35)26-36-34(39)37-33-31(27(5)9-3)16-15-17-32(33)28(6)10-4/h15-21,27-28H,7-14,22-26H2,1-6H3,(H2,36,37,39).
What are the key properties of 1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea?
1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea has a molecular weight of 533.85 g/mol, XLogP of 9.75, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(butan-2-yl)phenyl]-3-[[1-[4-(dibutylamino)phenyl]cyclopentyl]methyl]urea is sourced from PubChem (CID 67892431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).