1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea

C20H29N3O — CID 112831559

IUPAC1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea
SMILESCN(CC1CCCCC1)C(=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C20H29N3O/c1-22(16-17-8-3-2-4-9-17)20(24)21-13-7-14-23-15-12-18-10-5-6-11-19(18)23/h5-6,10-12,15,17H,2-4,7-9,13-14,16H2,1H3,(H,21,24)
InChIKeyOBMIZTRTNUOADK-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.25
Rot. Bonds6

About 1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea

1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea (PubChem CID 112831559) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea
PubChem CID112831559
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea
SMILESCN(CC1CCCCC1)C(=O)NCCCn1ccc2ccccc21
InChIInChI=1S/C20H29N3O/c1-22(16-17-8-3-2-4-9-17)20(24)21-13-7-14-23-15-12-18-10-5-6-11-19(18)23/h5-6,10-12,15,17H,2-4,7-9,13-14,16H2,1H3,(H,21,24)
InChIKeyOBMIZTRTNUOADK-UHFFFAOYSA-N
XLogP4.25
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea?
The IUPAC name of 1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea (CID 112831559) is 1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea is CN(CC1CCCCC1)C(=O)NCCCn1ccc2ccccc21.
What is the InChIKey of 1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea?
The InChIKey is OBMIZTRTNUOADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-22(16-17-8-3-2-4-9-17)20(24)21-13-7-14-23-15-12-18-10-5-6-11-19(18)23/h5-6,10-12,15,17H,2-4,7-9,13-14,16H2,1H3,(H,21,24).
What are the key properties of 1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea?
1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea has a molecular weight of 327.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-(3-indol-1-ylpropyl)-1-methylurea is sourced from PubChem (CID 112831559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).