[[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate

C29H38N2O3 — CID 46837590

IUPAC[[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate
SMILESCC(C(=O)NC1CCCCC1)c1cccc(C(OC(=O)NC2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C29H38N2O3/c1-21(28(32)30-25-16-7-3-8-17-25)23-14-11-15-24(20-23)27(22-12-5-2-6-13-22)34-29(33)31-26-18-9-4-10-19-26/h2,5-6,11-15,20-21,25-27H,3-4,7-10,16-19H2,1H3,(H,30,32)(H,31,33)
InChIKeyDXBMVANYIQOUSQ-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.39
Rot. Bonds7

About [[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate

[[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate (PubChem CID 46837590) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is [[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate
PubChem CID46837590
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name[[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate
SMILESCC(C(=O)NC1CCCCC1)c1cccc(C(OC(=O)NC2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C29H38N2O3/c1-21(28(32)30-25-16-7-3-8-17-25)23-14-11-15-24(20-23)27(22-12-5-2-6-13-22)34-29(33)31-26-18-9-4-10-19-26/h2,5-6,11-15,20-21,25-27H,3-4,7-10,16-19H2,1H3,(H,30,32)(H,31,33)
InChIKeyDXBMVANYIQOUSQ-UHFFFAOYSA-N
XLogP6.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate?
The IUPAC name of [[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate (CID 46837590) is [[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate.
What is the SMILES notation for [[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate?
The canonical SMILES for [[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate is CC(C(=O)NC1CCCCC1)c1cccc(C(OC(=O)NC2CCCCC2)c2ccccc2)c1.
What is the InChIKey of [[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate?
The InChIKey is DXBMVANYIQOUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-21(28(32)30-25-16-7-3-8-17-25)23-14-11-15-24(20-23)27(22-12-5-2-6-13-22)34-29(33)31-26-18-9-4-10-19-26/h2,5-6,11-15,20-21,25-27H,3-4,7-10,16-19H2,1H3,(H,30,32)(H,31,33).
What are the key properties of [[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate?
[[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate has a molecular weight of 462.63 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[1-(cyclohexylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-cyclohexylcarbamate is sourced from PubChem (CID 46837590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).