N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide

C29H35N3O3 — CID 71586623

IUPACN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide
SMILESCC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H35N3O3/c1-21(2)28(20-31-16-17-32(22(3)19-31)24-8-7-9-25(33)18-24)30-29(34)23-12-14-27(15-13-23)35-26-10-5-4-6-11-26/h4-15,18,21-22,28,33H,16-17,19-20H2,1-3H3,(H,30,34)/t22-,28+/m0/s1
InChIKeyPLIIKMAGAINJBX-RBISFHTESA-N
MW473.62 g/mol
LogP5.15
Rot. Bonds8

About N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide

N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide (PubChem CID 71586623) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide
PubChem CID71586623
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide
SMILESCC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H35N3O3/c1-21(2)28(20-31-16-17-32(22(3)19-31)24-8-7-9-25(33)18-24)30-29(34)23-12-14-27(15-13-23)35-26-10-5-4-6-11-26/h4-15,18,21-22,28,33H,16-17,19-20H2,1-3H3,(H,30,34)/t22-,28+/m0/s1
InChIKeyPLIIKMAGAINJBX-RBISFHTESA-N
XLogP5.15
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
CID 3154679
1-(4-Ethoxybenzoyl)-4-phenylpiperazine
CID 710515
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(4-phenoxyphenyl)formamido]propanamide
CID 23648337
N-(3-Methoxy-phenyl)-4-(4-phenyl-piperazin-1-ylmethyl)-benzamide
CID 653541
3-chloro-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide
CID 71585245
4-(2-hydroxy-5-methylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 71585246
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(4-methylphenoxy)benzamide
CID 71586533
4-[3-[[4-(2-Ethylbutyl)piperazine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]benzoic acid
CID 166519354
S1PR2 Antagonist 43
CID 166519371
4-(cyclohexylmethyl)-N-[3-(4-fluorophenoxy)-5-[4-(methylcarbamoyl)phenoxy]phenyl]piperazine-1-carboxamide
CID 166519373
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-3-methyl-4-(3-methylphenoxy)benzamide
CID 71573453
4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 71585347

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide?
The IUPAC name of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide (CID 71586623) is N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide?
The canonical SMILES for N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide is CC(C)[C@@H](CN1CCN(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide?
The InChIKey is PLIIKMAGAINJBX-RBISFHTESA-N. The full InChI is InChI=1S/C29H35N3O3/c1-21(2)28(20-31-16-17-32(22(3)19-31)24-8-7-9-25(33)18-24)30-29(34)23-12-14-27(15-13-23)35-26-10-5-4-6-11-26/h4-15,18,21-22,28,33H,16-17,19-20H2,1-3H3,(H,30,34)/t22-,28+/m0/s1.
What are the key properties of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide?
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide has a molecular weight of 473.62 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide is sourced from PubChem (CID 71586623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).