4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

C29H41N3O3 — CID 56961016

IUPAC4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3cccc(CCO)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C29H41N3O3/c1-21-17-26(10-7-25(21)20-32-15-14-30-22(2)19-32)31(3)29(34)24-8-11-27(12-9-24)35-28-6-4-5-23(18-28)13-16-33/h4-7,10,17-18,22,24,27,30,33H,8-9,11-16,19-20H2,1-3H3/t22-,24?,27?/m0/s1
InChIKeyXACOFZQZNDCQBY-MUKMJDFVSA-N
MW479.67 g/mol
LogP3.92
Rot. Bonds8

About 4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 56961016) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID56961016
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3cccc(CCO)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIInChI=1S/C29H41N3O3/c1-21-17-26(10-7-25(21)20-32-15-14-30-22(2)19-32)31(3)29(34)24-8-11-27(12-9-24)35-28-6-4-5-23(18-28)13-16-33/h4-7,10,17-18,22,24,27,30,33H,8-9,11-16,19-20H2,1-3H3/t22-,24?,27?/m0/s1
InChIKeyXACOFZQZNDCQBY-MUKMJDFVSA-N
XLogP3.92
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
CID 56961017
tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
CID 140620026
N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide
CID 147920412
4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56960875
4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 147264658
tert-butyl (2S)-4-[[4-[[4-(3-methoxycarbonylphenoxy)cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 86700735
3-(3-cyclopentyloxyphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119580262
tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 140620030
1-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 174763431
1-cyclopropyl-3-(3-cyclopropyloxyphenyl)propan-1-one
CID 114522899
tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 56961016) is 4-[3-(2-hydroxyethyl)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-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[3-(2-hydroxyethyl)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(CCO)c3)CC2)ccc1CN1CCN[C@@H](C)C1.
What is the InChIKey of 4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is XACOFZQZNDCQBY-MUKMJDFVSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-21-17-26(10-7-25(21)20-32-15-14-30-22(2)19-32)31(3)29(34)24-8-11-27(12-9-24)35-28-6-4-5-23(18-28)13-16-33/h4-7,10,17-18,22,24,27,30,33H,8-9,11-16,19-20H2,1-3H3/t22-,24?,27?/m0/s1.
What are the key properties of 4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide?
4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 479.67 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 56961016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).