4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

C28H39N3O3 — CID 56960876

IUPAC4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3cccc(CO)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23?,26?/m0/s1
InChIKeyXCVUPJBVKKACQB-ZMWWRJPQSA-N
MW465.64 g/mol
LogP3.88
Rot. Bonds7

About 4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 56960876) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID56960876
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3cccc(CO)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23?,26?/m0/s1
InChIKeyXCVUPJBVKKACQB-ZMWWRJPQSA-N
XLogP3.88
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 56960876) is 4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is Cc1cc(N(C)C(=O)C2CCC(Oc3cccc(CO)c3)CC2)ccc1CN1CCN[C@@H](C)C1.
What is the InChIKey of 4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is XCVUPJBVKKACQB-ZMWWRJPQSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23?,26?/m0/s1.
What are the key properties of 4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 56960876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).