1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea

C20H33N3O2 — CID 110936545

IUPAC1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C20H33N3O2/c1-16(2)23(3)14-18-10-6-5-9-17(18)13-21-19(24)22-15-20(25)11-7-4-8-12-20/h5-6,9-10,16,25H,4,7-8,11-15H2,1-3H3,(H2,21,22,24)
InChIKeyYDYOKGNZWVEPMM-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.02
Rot. Bonds7

About 1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea

1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea (PubChem CID 110936545) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea
PubChem CID110936545
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C20H33N3O2/c1-16(2)23(3)14-18-10-6-5-9-17(18)13-21-19(24)22-15-20(25)11-7-4-8-12-20/h5-6,9-10,16,25H,4,7-8,11-15H2,1-3H3,(H2,21,22,24)
InChIKeyYDYOKGNZWVEPMM-UHFFFAOYSA-N
XLogP3.02
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea?
The IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea (CID 110936545) is 1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea?
The canonical SMILES for 1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea is CC(C)N(C)Cc1ccccc1CNC(=O)NCC1(O)CCCCC1.
What is the InChIKey of 1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea?
The InChIKey is YDYOKGNZWVEPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-16(2)23(3)14-18-10-6-5-9-17(18)13-21-19(24)22-15-20(25)11-7-4-8-12-20/h5-6,9-10,16,25H,4,7-8,11-15H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea?
1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea has a molecular weight of 347.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclohexyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]urea is sourced from PubChem (CID 110936545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).