[[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate

C31H42N2O3 — CID 46837591

IUPAC[[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate
SMILESCC(C(=O)NCC1CCCCC1)c1cccc(C(OC(=O)NCC2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C31H42N2O3/c1-23(30(34)32-21-24-12-5-2-6-13-24)27-18-11-19-28(20-27)29(26-16-9-4-10-17-26)36-31(35)33-22-25-14-7-3-8-15-25/h4,9-11,16-20,23-25,29H,2-3,5-8,12-15,21-22H2,1H3,(H,32,34)(H,33,35)
InChIKeyRGJAKDDKYQLYNS-UHFFFAOYSA-N
MW490.69 g/mol
LogP6.88
Rot. Bonds9

About [[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate

[[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate (PubChem CID 46837591) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is [[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate.

Molecular Properties

Compound Name[[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate
PubChem CID46837591
Molecular FormulaC31H42N2O3
Molecular Weight490.69 g/mol
Exact Mass490.32
IUPAC Name[[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate
SMILESCC(C(=O)NCC1CCCCC1)c1cccc(C(OC(=O)NCC2CCCCC2)c2ccccc2)c1
InChIInChI=1S/C31H42N2O3/c1-23(30(34)32-21-24-12-5-2-6-13-24)27-18-11-19-28(20-27)29(26-16-9-4-10-17-26)36-31(35)33-22-25-14-7-3-8-15-25/h4,9-11,16-20,23-25,29H,2-3,5-8,12-15,21-22H2,1H3,(H,32,34)(H,33,35)
InChIKeyRGJAKDDKYQLYNS-UHFFFAOYSA-N
XLogP6.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate?
The IUPAC name of [[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate (CID 46837591) is [[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate.
What is the SMILES notation for [[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate?
The canonical SMILES for [[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate is CC(C(=O)NCC1CCCCC1)c1cccc(C(OC(=O)NCC2CCCCC2)c2ccccc2)c1.
What is the InChIKey of [[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate?
The InChIKey is RGJAKDDKYQLYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-23(30(34)32-21-24-12-5-2-6-13-24)27-18-11-19-28(20-27)29(26-16-9-4-10-17-26)36-31(35)33-22-25-14-7-3-8-15-25/h4,9-11,16-20,23-25,29H,2-3,5-8,12-15,21-22H2,1H3,(H,32,34)(H,33,35).
What are the key properties of [[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate?
[[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate has a molecular weight of 490.69 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[1-(cyclohexylmethylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-(cyclohexylmethyl)carbamate is sourced from PubChem (CID 46837591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).