[4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate

C20H31N3O3 — CID 173146859

IUPAC[4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate
SMILESNC(=O)Oc1ccc(NCCCNC(=O)CCCC2CCCCC2)cc1
InChIInChI=1S/C20H31N3O3/c21-20(25)26-18-12-10-17(11-13-18)22-14-5-15-23-19(24)9-4-8-16-6-2-1-3-7-16/h10-13,16,22H,1-9,14-15H2,(H2,21,25)(H,23,24)
InChIKeyUWRGZSMIJIMJKK-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.81
Rot. Bonds10

About [4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate

[4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate (PubChem CID 173146859) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is [4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate.

Molecular Properties

Compound Name[4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate
PubChem CID173146859
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name[4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate
SMILESNC(=O)Oc1ccc(NCCCNC(=O)CCCC2CCCCC2)cc1
InChIInChI=1S/C20H31N3O3/c21-20(25)26-18-12-10-17(11-13-18)22-14-5-15-23-19(24)9-4-8-16-6-2-1-3-7-16/h10-13,16,22H,1-9,14-15H2,(H2,21,25)(H,23,24)
InChIKeyUWRGZSMIJIMJKK-UHFFFAOYSA-N
XLogP3.81
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate?
The IUPAC name of [4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate (CID 173146859) is [4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate.
What is the SMILES notation for [4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate?
The canonical SMILES for [4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate is NC(=O)Oc1ccc(NCCCNC(=O)CCCC2CCCCC2)cc1.
What is the InChIKey of [4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate?
The InChIKey is UWRGZSMIJIMJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c21-20(25)26-18-12-10-17(11-13-18)22-14-5-15-23-19(24)9-4-8-16-6-2-1-3-7-16/h10-13,16,22H,1-9,14-15H2,(H2,21,25)(H,23,24).
What are the key properties of [4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate?
[4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate has a molecular weight of 361.49 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-cyclohexylbutanoylamino)propylamino]phenyl] carbamate is sourced from PubChem (CID 173146859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).