1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea

C24H37N3O2 — CID 156824640

IUPAC1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea
SMILESCOC1=CCC=C(CNC(=O)NC2=CCC(CN(C)CCC(C)C)CC=C2)C=C1
InChIInChI=1S/C24H37N3O2/c1-19(2)15-16-27(3)18-21-8-5-9-22(13-11-21)26-24(28)25-17-20-7-6-10-23(29-4)14-12-20/h5,7,9-10,12-14,19,21H,6,8,11,15-18H2,1-4H3,(H2,25,26,28)
InChIKeyXPITVJSIBDBTRR-UHFFFAOYSA-N
MW399.58 g/mol
LogP4.53
Rot. Bonds9

About 1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea

1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea (PubChem CID 156824640) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea.

Molecular Properties

Compound Name1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea
PubChem CID156824640
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea
SMILESCOC1=CCC=C(CNC(=O)NC2=CCC(CN(C)CCC(C)C)CC=C2)C=C1
InChIInChI=1S/C24H37N3O2/c1-19(2)15-16-27(3)18-21-8-5-9-22(13-11-21)26-24(28)25-17-20-7-6-10-23(29-4)14-12-20/h5,7,9-10,12-14,19,21H,6,8,11,15-18H2,1-4H3,(H2,25,26,28)
InChIKeyXPITVJSIBDBTRR-UHFFFAOYSA-N
XLogP4.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea?
The IUPAC name of 1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea (CID 156824640) is 1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea.
What is the SMILES notation for 1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea?
The canonical SMILES for 1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea is COC1=CCC=C(CNC(=O)NC2=CCC(CN(C)CCC(C)C)CC=C2)C=C1.
What is the InChIKey of 1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea?
The InChIKey is XPITVJSIBDBTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-19(2)15-16-27(3)18-21-8-5-9-22(13-11-21)26-24(28)25-17-20-7-6-10-23(29-4)14-12-20/h5,7,9-10,12-14,19,21H,6,8,11,15-18H2,1-4H3,(H2,25,26,28).
What are the key properties of 1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea?
1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea has a molecular weight of 399.58 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methyl]-3-[4-[[methyl(3-methylbutyl)amino]methyl]cyclohepta-1,6-dien-1-yl]urea is sourced from PubChem (CID 156824640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).