1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea

C23H26N4O3 — CID 108874028

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
SMILESNCc1cccc(CNC(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIInChI=1S/C23H26N4O3/c24-13-15-5-4-6-16(11-15)14-25-23(30)26-17-9-10-19-20(12-17)22(29)27(21(19)28)18-7-2-1-3-8-18/h4-6,9-12,18H,1-3,7-8,13-14,24H2,(H2,25,26,30)
InChIKeyDGIZHRLIUYFBTB-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.40
Rot. Bonds5

About 1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea

1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea (PubChem CID 108874028) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
PubChem CID108874028
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
SMILESNCc1cccc(CNC(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIInChI=1S/C23H26N4O3/c24-13-15-5-4-6-16(11-15)14-25-23(30)26-17-9-10-19-20(12-17)22(29)27(21(19)28)18-7-2-1-3-8-18/h4-6,9-12,18H,1-3,7-8,13-14,24H2,(H2,25,26,30)
InChIKeyDGIZHRLIUYFBTB-UHFFFAOYSA-N
XLogP3.40
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromophenyl)methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108874226
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(3-phenylpropyl)urea
CID 108874248
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-hydroxypropyl)urea
CID 108874045
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(4-methylphenyl)urea
CID 108873895
methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
CID 108874216
(2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea
CID 169358891
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-[4-(diethylamino)phenyl]urea
CID 108874139
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(4-propan-2-ylphenyl)urea
CID 108873904
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108873909
1-[1-(1-adamantyl)ethyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108873963
1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea
CID 108870136
1-[(3-methylphenyl)methyl]-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872734

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea (CID 108874028) is 1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea is NCc1cccc(CNC(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
The InChIKey is DGIZHRLIUYFBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c24-13-15-5-4-6-16(11-15)14-25-23(30)26-17-9-10-19-20(12-17)22(29)27(21(19)28)18-7-2-1-3-8-18/h4-6,9-12,18H,1-3,7-8,13-14,24H2,(H2,25,26,30).
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea?
1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea has a molecular weight of 406.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea is sourced from PubChem (CID 108874028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).