propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate

C24H37NO3 — CID 163215094

IUPACpropyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate
SMILESCCCOC(=O)C(C)C(CCC)c1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C24H37NO3/c1-4-6-22(17(3)24(27)28-15-5-2)19-11-13-21(14-12-19)23(26)20-9-7-18(16-25)8-10-20/h11-14,17-18,20,22H,4-10,15-16,25H2,1-3H3
InChIKeyHYAPMVUWLDNFKG-UHFFFAOYSA-N
MW387.56 g/mol
LogP5.11
Rot. Bonds10

About propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate

propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate (PubChem CID 163215094) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate.

Molecular Properties

Compound Namepropyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate
PubChem CID163215094
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Namepropyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate
SMILESCCCOC(=O)C(C)C(CCC)c1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C24H37NO3/c1-4-6-22(17(3)24(27)28-15-5-2)19-11-13-21(14-12-19)23(26)20-9-7-18(16-25)8-10-20/h11-14,17-18,20,22H,4-10,15-16,25H2,1-3H3
InChIKeyHYAPMVUWLDNFKG-UHFFFAOYSA-N
XLogP5.11
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate?
The IUPAC name of propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate (CID 163215094) is propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate.
What is the SMILES notation for propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate?
The canonical SMILES for propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate is CCCOC(=O)C(C)C(CCC)c1ccc(C(=O)C2CCC(CN)CC2)cc1.
What is the InChIKey of propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate?
The InChIKey is HYAPMVUWLDNFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3/c1-4-6-22(17(3)24(27)28-15-5-2)19-11-13-21(14-12-19)23(26)20-9-7-18(16-25)8-10-20/h11-14,17-18,20,22H,4-10,15-16,25H2,1-3H3.
What are the key properties of propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate?
propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate has a molecular weight of 387.56 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate is sourced from PubChem (CID 163215094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).