1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C29H43N3O3 — CID 10073958

IUPAC1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(CCO)CCO)cc2)CCCC1
InChIInChI=1S/C29H43N3O3/c1-21(2)25-8-7-9-26(22(3)4)27(25)31-28(35)30-20-29(14-5-6-15-29)23-10-12-24(13-11-23)32(16-18-33)17-19-34/h7-13,21-22,33-34H,5-6,14-20H2,1-4H3,(H2,30,31,35)
InChIKeyYGFPCFVUUSLJRZ-UHFFFAOYSA-N
MW481.68 g/mol
LogP5.36
Rot. Bonds11

About 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10073958) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10073958
Molecular FormulaC29H43N3O3
Molecular Weight481.68 g/mol
Exact Mass481.33
IUPAC Name1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(CCO)CCO)cc2)CCCC1
InChIInChI=1S/C29H43N3O3/c1-21(2)25-8-7-9-26(22(3)4)27(25)31-28(35)30-20-29(14-5-6-15-29)23-10-12-24(13-11-23)32(16-18-33)17-19-34/h7-13,21-22,33-34H,5-6,14-20H2,1-4H3,(H2,30,31,35)
InChIKeyYGFPCFVUUSLJRZ-UHFFFAOYSA-N
XLogP5.36
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10073958) is 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(CCO)CCO)cc2)CCCC1.
What is the InChIKey of 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is YGFPCFVUUSLJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O3/c1-21(2)25-8-7-9-26(22(3)4)27(25)31-28(35)30-20-29(14-5-6-15-29)23-10-12-24(13-11-23)32(16-18-33)17-19-34/h7-13,21-22,33-34H,5-6,14-20H2,1-4H3,(H2,30,31,35).
What are the key properties of 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 481.68 g/mol, XLogP of 5.36, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10073958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).